CAS RN: 41335-50-6
CAS Name: 1,1-dioxo-2-(1-phenylethyl)-1,2-benzothiazol-3-one
OPENEYE Name: 1,1-dioxo-2-(1-phenylethyl)-1,2-benzothiazol-3-one
IUPAC Name: 1,1-dioxo-2-(1-phenylethyl)-1,2-benzothiazol-3-one
SYSTEMATIC NAME: 1,1-bis(oxidanylidene)-2-(1-phenylethyl)-1,2-benzothiazol-3-one
MOLECULAR FORMULA: C15H13NO3S
MOLECULAR WEIGHT: 287.33362
SMILES: CC(C1=CC=CC=C1)N2C(=O)C3=CC=CC=C3S2(=O)=O
Structure:
CAS RN: 310454-53-6
CAS Name: (3R)-piperidine-1,3-dicarboxylic acid O3-ethyl ester O1-(phenylmethyl) ester
OPENEYE Name: O1-benzyl O3-ethyl (3R)-piperidine-1,3-dicarboxylate
IUPAC Name: 1-O-benzyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate
SYSTEMATIC NAME: O3-ethyl O1-(phenylmethyl) (3R)-piperidine-1,3-dicarboxylate
MOLECULAR FORMULA: C16H21NO4
MOLECULAR WEIGHT: 291.34224
SMILES: CCOC(=O)[C@@H]1CCCN(C1)C(=O)OCC2=CC=CC=C2
Structure:
CAS RN: 850649-62-6
CAS Name: 2-[[6-[(3R)-3-amino-1-piperidinyl]-3-methyl-2,4-dioxo-1-pyrimidinyl]methyl]benzonitrile; benzoic acid
OPENEYE Name: 2-[[6-[(3R)-3-amino-1-piperidyl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]benzonitrile; benzoic acid
IUPAC Name: 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile; benzoic acid
SYSTEMATIC NAME: 2-[[6-[(3R)-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]benzenecarbonitrile; benzoic acid
MOLECULAR FORMULA: C25H27N5O4
MOLECULAR WEIGHT: 461.51298
SMILES: CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N.C1=CC=C(C=C1)C(=O)O
Structure:
CAS RN: 849550-69-2
CAS Name: (E)-2-butenedioic acid; 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine; dihydrate
OPENEYE Name: 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine; fumaric acid; dihydrate
IUPAC Name: (E)-but-2-enedioic acid; 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine; dihydrate
SYSTEMATIC NAME: 6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine; (E)-but-2-enedioic acid; dihydrate
MOLECULAR FORMULA: C22H26ClF5N6O7
MOLECULAR WEIGHT: 616.922856
SMILES: C[C@@H](C(F)(F)F)NC1=C(C(=NC2=NC=NN12)Cl)C3=C(C=C(C=C3F)OCCCNC)F.C(=C/C(=O)O)\C(=O)O.O.O
Structure:
CAS RN: 309-43-3
CAS Name: sodium 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
OPENEYE Name: sodium 5-allyl-5-(1-methylbutyl)hexahydropyrimidine-2,4,6-trione
IUPAC Name: sodium 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SYSTEMATIC NAME: sodium 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
MOLECULAR FORMULA: C12H18N2NaO3+
MOLECULAR WEIGHT: 261.27269
SMILES: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C.[Na+]
Structure:
CAS RN: 882670-69-1
CAS Name: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
OPENEYE Name: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
IUPAC Name: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SYSTEMATIC NAME: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
MOLECULAR FORMULA: C13H20BNO2
MOLECULAR WEIGHT: 233.1144
SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)N)C
Structure:
CAS RN: 515131-35-8
CAS Name: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
OPENEYE Name: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
IUPAC Name: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SYSTEMATIC NAME: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
MOLECULAR FORMULA: C14H19BO4
MOLECULAR WEIGHT: 262.10926
SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)O)C
Structure:
CAS RN: 905982-74-3
CAS Name: (3E,15E)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-[methoxy(phenyl)methylidene]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone
OPENEYE Name: (3E,15E)-6-[(3-bromo-4-hydroxy-phenyl)methyl]-3-[methoxy(phenyl)methylene]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone
IUPAC Name: (3E,15E)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-[methoxy(phenyl)methylidene]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone
SYSTEMATIC NAME: (3E,15E)-6-[(3-bromanyl-4-oxidanyl-phenyl)methyl]-3-[methoxy(phenyl)methylidene]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone
MOLECULAR FORMULA: C34H42BrN3O7
MOLECULAR WEIGHT: 684.61718
SMILES: CC1CC/C(=C/CCCC(=O)NC(C(=O)N(C(C(=O)N/C(=C(\C2=CC=CC=C2)/OC)/C(=O)O1)CC3=CC(=C(C=C3)O)Br)C)C)/C
Structure:
CAS RN: 405911-17-3
CAS Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid hydrochloride
OPENEYE Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid hydrochloride
IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid hydrochloride
SYSTEMATIC NAME: 2-[3-[3-[[2-chloranyl-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethanoic acid hydrochloride
MOLECULAR FORMULA: C33H32Cl2F3NO3
MOLECULAR WEIGHT: 618.51329
SMILES: C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4.Cl
Structure:
CAS RN: 40665-92-7
CAS Name: (Z)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-5-heptenoic acid
OPENEYE Name: (Z)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid
IUPAC Name: (Z)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SYSTEMATIC NAME: (Z)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chloranylphenoxy)-3-oxidanyl-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid
MOLECULAR FORMULA: C22H29ClO6
MOLECULAR WEIGHT: 424.91506
SMILES: C1[C@H]([C@H]([C@@H]([C@H]1O)/C=C/[C@@H](COC2=CC(=CC=C2)Cl)O)C/C=C\CCCC(=O)O)O
Structure:
CAS RN: 172097-94-8
CAS Name: (2Z,4E,6S)-6-[(4S,5R,6R)-6-[(E,2R,3R,4R,5S)-3-acetyloxy-7-[[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxo-2-benzo[e]benzofuranyl]oxy]-5-methoxy-4-methylhept-6-en-2-yl]-5-methyl-1,3-dioxan-4-yl]-2-methylhepta-2,4-dienoic acid methyl ester
OPENEYE Name: methyl (2Z,4E,6S)-6-[(4S,5R,6R)-6-[(E,1R,2R,3R,4S)-2-acetoxy-6-[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-2-yl]oxy-4-methoxy-1,3-dimethyl-hex-5-enyl]-5-methyl-1,3-dioxan-4-yl]-2-methyl-hepta-2,4-dienoate
IUPAC Name: methyl (2Z,4E,6S)-6-[(4S,5R,6R)-6-[(E,2R,3R,4R,5S)-3-acetyloxy-7-[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-2-yl]oxy-5-methoxy-4-methylhept-6-en-2-yl]-5-methyl-1,3-dioxan-4-yl]-2-methylhepta-2,4-dienoate
SYSTEMATIC NAME: methyl (2Z,4E,6S)-6-[(4S,5R,6R)-6-[(E,2R,3R,4R,5S)-3-acetyloxy-7-[(2S)-7-azanyl-2,4-dimethyl-5-oxidanyl-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-2-yl]oxy-5-methoxy-4-methyl-hept-6-en-2-yl]-5-methyl-1,3-dioxan-4-yl]-2-methyl-hepta-2,4-dienoate
MOLECULAR FORMULA: C39H49NO13
MOLECULAR WEIGHT: 739.80526
SMILES: C[C@@H]1[C@@H](OCO[C@H]1[C@@H](C)[C@@H]([C@H](C)[C@H](/C=C/O[C@@]2(C(=O)C3=C4C(=O)C=C(C(=O)C4=C(C(=C3O2)C)O)N)C)OC)OC(=O)C)[C@@H](C)/C=C/C=C(/C)\C(=O)OC
Structure:
CAS RN: 172097-92-6
CAS Name: (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-triacetyloxy-15-[[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxo-2-benzo[e]benzofuranyl]oxy]-13-methoxy-2,6,8,10,12-pentamethylpentadeca-2,4,14-trienoic acid methyl ester
OPENEYE Name: methyl (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-triacetoxy-15-[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-2-yl]oxy-13-methoxy-2,6,8,10,12-pentamethyl-pentadeca-2,4,14-trienoate
IUPAC Name: methyl (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-triacetyloxy-15-[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-2-yl]oxy-13-methoxy-2,6,8,10,12-pentamethylpentadeca-2,4,14-trienoate
SYSTEMATIC NAME: methyl (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-triacetyloxy-15-[(2S)-7-azanyl-2,4-dimethyl-5-oxidanyl-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-2-yl]oxy-13-methoxy-2,6,8,10,12-pentamethyl-pentadeca-2,4,14-trienoate
MOLECULAR FORMULA: C42H53NO15
MOLECULAR WEIGHT: 811.86792
SMILES: CC1=C2C(=C3C(=O)C=C(C(=O)C3=C1O)N)C(=O)[C@@](O2)(C)O/C=C/[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC
Structure:
CAS RN: 172097-91-5
CAS Name: acetic acid [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[(5-hydroxy-2,4-dimethyl-6,9-dioxo-7-benzo[e]benzofuranyl)amino]-15,15-dimethoxy-2,6,8,10,12-pentamethyl-1-oxopentadeca-2,4,13-trien-7-yl] ester
OPENEYE Name: [(E,1S,2R,3R,4S,5R,6R)-3,5-diacetoxy-1-[(1S,2E,4Z)-6-[(5-hydroxy-2,4-dimethyl-6,9-dioxo-benzo[e]benzofuran-7-yl)amino]-1,5-dimethyl-6-oxo-hexa-2,4-dienyl]-9,9-dimethoxy-2,4,6-trimethyl-non-7-enyl] acetate
IUPAC Name: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[(5-hydroxy-2,4-dimethyl-6,9-dioxobenzo[e][1]benzofuran-7-yl)amino]-15,15-dimethoxy-2,6,8,10,12-pentamethyl-1-oxopentadeca-2,4,13-trien-7-yl] acetate
SYSTEMATIC NAME: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[[2,4-dimethyl-5-oxidanyl-6,9-bis(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-15,15-dimethoxy-2,6,8,10,12-pentamethyl-1-oxidanylidene-pentadeca-2,4,13-trien-7-yl] ethanoate
MOLECULAR FORMULA: C42H53NO13
MOLECULAR WEIGHT: 779.86912
SMILES: CC1=CC2=C3C(=O)C=C(C(=O)C3=C(C(=C2O1)C)O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C/C(OC)OC)OC(=O)C)OC(=O)C)OC(=O)C)/C
Structure:
CAS RN: 172097-90-4
CAS Name: acetic acid [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[(5-hydroxy-2,4-dimethyl-6,9-dioxo-7-benzo[e]benzofuranyl)amino]-2,6,8,10,12-pentamethyl-1,15-dioxopentadeca-2,4,13-trien-7-yl] ester
OPENEYE Name: [(E,1S,2R,3R,4S,5R,6R)-3,5-diacetoxy-1-[(1S,2E,4Z)-6-[(5-hydroxy-2,4-dimethyl-6,9-dioxo-benzo[e]benzofuran-7-yl)amino]-1,5-dimethyl-6-oxo-hexa-2,4-dienyl]-2,4,6-trimethyl-9-oxo-non-7-enyl] acetate
IUPAC Name: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[(5-hydroxy-2,4-dimethyl-6,9-dioxobenzo[e][1]benzofuran-7-yl)amino]-2,6,8,10,12-pentamethyl-1,15-dioxopentadeca-2,4,13-trien-7-yl] acetate
SYSTEMATIC NAME: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[[2,4-dimethyl-5-oxidanyl-6,9-bis(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-1,15-bis(oxidanylidene)pentadeca-2,4,13-trien-7-yl] ethanoate
MOLECULAR FORMULA: C40H47NO12
MOLECULAR WEIGHT: 733.80068
SMILES: CC1=CC2=C3C(=O)C=C(C(=O)C3=C(C(=C2O1)C)O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)OC(=O)C)OC(=O)C)/C
Structure:
CAS RN: 172097-89-1
CAS Name: acetic acid [(2Z,4R,5R,6R,7R,8R,9S,10S,11E,13Z)-7,9-dihydroxy-15-[(5-hydroxy-2,4-dimethyl-6,9-dioxo-7-benzo[e]benzofuranyl)amino]-4,6,8,10,14-pentamethyl-1,15-dioxopentadeca-2,11,13-trien-5-yl] ester
OPENEYE Name: [(1R,2R,3R,4R,5S,6S,7E,9Z)-3,5-dihydroxy-11-[(5-hydroxy-2,4-dimethyl-6,9-dioxo-benzo[e]benzofuran-7-yl)amino]-2,4,6,10-tetramethyl-1-[(Z,1R)-1-methyl-4-oxo-but-2-enyl]-11-oxo-undeca-7,9-dienyl] acetate
IUPAC Name: [(2Z,4R,5R,6R,7R,8R,9S,10S,11E,13Z)-7,9-dihydroxy-15-[(5-hydroxy-2,4-dimethyl-6,9-dioxobenzo[e][1]benzofuran-7-yl)amino]-4,6,8,10,14-pentamethyl-1,15-dioxopentadeca-2,11,13-trien-5-yl] acetate
SYSTEMATIC NAME: [(2Z,4R,5R,6R,7R,8R,9S,10S,11E,13Z)-15-[[2,4-dimethyl-5-oxidanyl-6,9-bis(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-4,6,8,10,14-pentamethyl-7,9-bis(oxidanyl)-1,15-bis(oxidanylidene)pentadeca-2,11,13-trien-5-yl] ethanoate
MOLECULAR FORMULA: C36H43NO10
MOLECULAR WEIGHT: 649.72732
SMILES: CC1=CC2=C3C(=O)C=C(C(=O)C3=C(C(=C2O1)C)O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C\C=O)OC(=O)C)O)O)/C
Structure:
CAS RN: 51756-68-4
CAS Name: acetic acid [(3R,4R,5R,6R)-2-(2,2-dimethoxyethyl)-6-[(2R,3S,4S,5E,7Z)-3-hydroxy-9-[(5-hydroxy-2,4-dimethyl-6,9-dioxo-7-benzo[e]benzofuranyl)amino]-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-3,5-dimethyl-4-oxanyl] ester
OPENEYE Name: [(3R,4R,5R,6R)-2-(2,2-dimethoxyethyl)-6-[(1R,2S,3S,4E,6Z)-2-hydroxy-8-[(5-hydroxy-2,4-dimethyl-6,9-dioxo-benzo[e]benzofuran-7-yl)amino]-1,3,7-trimethyl-8-oxo-octa-4,6-dienyl]-3,5-dimethyl-tetrahydropyran-4-yl] acetate
IUPAC Name: [(3R,4R,5R,6R)-2-(2,2-dimethoxyethyl)-6-[(2R,3S,4S,5E,7Z)-3-hydroxy-9-[(5-hydroxy-2,4-dimethyl-6,9-dioxobenzo[e][1]benzofuran-7-yl)amino]-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-3,5-dimethyloxan-4-yl] acetate
SYSTEMATIC NAME: [(3R,4R,5R,6R)-2-(2,2-dimethoxyethyl)-6-[(2R,3S,4S,5E,7Z)-9-[[2,4-dimethyl-5-oxidanyl-6,9-bis(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-4,8-dimethyl-3-oxidanyl-9-oxidanylidene-nona-5,7-dien-2-yl]-3,5-dimethyl-oxan-4-yl] ethanoate
MOLECULAR FORMULA: C38H49NO11
MOLECULAR WEIGHT: 695.79576
SMILES: C[C@H]1[C@@H]([C@@H](C(O[C@@H]1[C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=O)NC2=CC(=O)C3=C4C=C(OC4=C(C(=C3C2=O)O)C)C)O)CC(OC)OC)C)OC(=O)C
Structure:
CAS RN: 172097-88-0
CAS Name: acetic acid [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E,15E)-9,11-diacetyloxy-1-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-7-benzo[e]benzofuranyl]amino]-2,6,8,10,12-pentamethyl-15-[(2-methylpropan-2-yl)oxyimino]-1-oxopentadeca-2,4,13-trien-7-yl] ester
OPENEYE Name: [(E,1S,2R,3R,4S,5R,6R,9E)-3,5-diacetoxy-9-tert-butoxyimino-1-[(1S,2E,4Z)-6-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-7-yl]amino]-1,5-dimethyl-6-oxo-hexa-2,4-dienyl]-2,4,6-trimethyl-non-7-enyl] acetate
IUPAC Name: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E,15E)-9,11-diacetyloxy-1-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-15-[(2-methylpropan-2-yl)oxyimino]-1-oxopentadeca-2,4,13-trien-7-yl] acetate
SYSTEMATIC NAME: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E,15E)-9,11-diacetyloxy-1-[[(2S)-2,4-dimethyl-2,5-bis(oxidanyl)-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-15-[(2-methylpropan-2-yl)oxyimino]-1-oxidanylidene-pentadeca-2,4,13-trien-
MOLECULAR FORMULA: C44H56N2O14
MOLECULAR WEIGHT: 836.92044
SMILES: CC1=C2C(=C3C(=O)C=C(C(=O)C3=C1O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C/C=N/OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)/C)C(=O)[C@@](O2)(C)O
Structure:
CAS RN: 172097-87-9
CAS Name: acetic acid [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E,15E)-9,11-diacetyloxy-1-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-7-benzo[e]benzofuranyl]amino]-2,6,8,10,12-pentamethyl-15-(4-morpholinylimino)-1-oxopentadeca-2,4,13-trien-7-yl] ester
OPENEYE Name: [(E,1S,2R,3R,4S,5R,6R,9E)-3,5-diacetoxy-1-[(1S,2E,4Z)-6-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-7-yl]amino]-1,5-dimethyl-6-oxo-hexa-2,4-dienyl]-2,4,6-trimethyl-9-morpholinoimino-non-7-enyl] acetate
IUPAC Name: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E,15E)-9,11-diacetyloxy-1-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-15-morpholin-4-ylimino-1-oxopentadeca-2,4,13-trien-7-yl] acetate
SYSTEMATIC NAME: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E,15E)-9,11-diacetyloxy-1-[[(2S)-2,4-dimethyl-2,5-bis(oxidanyl)-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-15-morpholin-4-ylimino-1-oxidanylidene-pentadeca-2,4,13-trien-7-yl] ethano
MOLECULAR FORMULA: C44H55N3O14
MOLECULAR WEIGHT: 849.9192
SMILES: CC1=C2C(=C3C(=O)C=C(C(=O)C3=C1O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C/C=N/N4CCOCC4)OC(=O)C)OC(=O)C)OC(=O)C)/C)C(=O)[C@@](O2)(C)O
Structure:
CAS RN: 172097-86-8
CAS Name: acetic acid [(E,2R,3R,4R)-2-[(4R,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-7-benzo[e]benzofuranyl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] ester
OPENEYE Name: [(E,1R,2R)-1-[(1R)-1-[(4R,5R,6S)-6-[(1S,2E,4Z)-6-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-7-yl]amino]-1,5-dimethyl-6-oxo-hexa-2,4-dienyl]-5-methyl-1,3-dioxan-4-yl]ethyl]-2-methyl-5-oxo-pent-3-enyl] acetate
IUPAC Name: [(E,2R,3R,4R)-2-[(4R,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
SYSTEMATIC NAME: [(E,2R,3R,4R)-2-[(4R,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,4-dimethyl-2,5-bis(oxidanyl)-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxidanylidene-hepta-3,5-dien-2-yl]-5-methyl-1,3-dioxan-4-yl]-4-methyl-7-oxidanylidene-hept-5-en-3-yl] e
MOLECULAR FORMULA: C37H43NO12
MOLECULAR WEIGHT: 693.73682
SMILES: C[C@@H]1[C@@H](OCO[C@H]1[C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)[C@@H](C)/C=C/C=C(/C)\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)O[C@](C4=O)(C)O
Structure:
CAS RN: 172097-85-7
CAS Name: acetic acid [(4R,5S,6R,7R,8R,9S,10S)-15-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-7-benzo[e]benzofuranyl]amino]-1,7,9-trihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadecan-5-yl] ester
OPENEYE Name: [(1S,2R,3R,4R,5S,6S)-11-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-7-yl]amino]-3,5-dihydroxy-1-[(1R)-4-hydroxy-2-methoxy-1-methyl-butyl]-2,4,6,10-tetramethyl-11-oxo-undecyl] acetate
IUPAC Name: [(4R,5S,6R,7R,8R,9S,10S)-15-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-1,7,9-trihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadecan-5-yl] acetate
SYSTEMATIC NAME: [(4R,5S,6R,7R,8R,9S,10S)-15-[[(2S)-2,4-dimethyl-2,5-bis(oxidanyl)-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-3-methoxy-4,6,8,10,14-pentamethyl-1,7,9-tris(oxidanyl)-15-oxidanylidene-pentadecan-5-yl] ethanoate
MOLECULAR FORMULA: C37H53NO13
MOLECULAR WEIGHT: 719.81562
SMILES: CC1=C2C(=C3C(=O)C=C(C(=O)C3=C1O)NC(=O)C(C)CCC[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)C(CCO)OC)OC(=O)C)O)O)C(=O)[C@@](O2)(C)O
Structure:
CAS RN: 172097-84-6
CAS Name: acetic acid [(2E,4R,5R,6S,8R,9S,10S,11E,13Z)-15-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-7-benzo[e]benzofuranyl]amino]-9-hydroxy-4,6,8,10,14-pentamethyl-1,7,15-trioxopentadeca-2,11,13-trien-5-yl] ester
OPENEYE Name: [(1R,2S,4R,5S,6S,7E,9Z)-11-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-7-yl]amino]-5-hydroxy-2,4,6,10-tetramethyl-1-[(E,1R)-1-methyl-4-oxo-but-2-enyl]-3,11-dioxo-undeca-7,9-dienyl] acetate
IUPAC Name: [(2E,4R,5R,6S,8R,9S,10S,11E,13Z)-15-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-9-hydroxy-4,6,8,10,14-pentamethyl-1,7,15-trioxopentadeca-2,11,13-trien-5-yl] acetate
SYSTEMATIC NAME: [(2E,4R,5R,6S,8R,9S,10S,11E,13Z)-15-[[(2S)-2,4-dimethyl-2,5-bis(oxidanyl)-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-4,6,8,10,14-pentamethyl-9-oxidanyl-1,7,15-tris(oxidanylidene)pentadeca-2,11,13-trien-5-yl] ethanoate
MOLECULAR FORMULA: C36H41NO12
MOLECULAR WEIGHT: 679.71024
SMILES: CC1=C2C(=C3C(=O)C=C(C(=O)C3=C1O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)C(=O)[C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)O)/C)C(=O)[C@@](O2)(C)O
Structure:
CAS RN: 172097-83-5
CAS Name: acetic acid [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-7-benzo[e]benzofuranyl]amino]-2,6,8,10,12-pentamethyl-1,15-dioxopentadeca-2,4,13-trien-7-yl] ester
OPENEYE Name: [(E,1S,2R,3R,4S,5R,6R)-3,5-diacetoxy-1-[(1S,2E,4Z)-6-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-7-yl]amino]-1,5-dimethyl-6-oxo-hexa-2,4-dienyl]-2,4,6-trimethyl-9-oxo-non-7-enyl] acetate
IUPAC Name: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-1,15-dioxopentadeca-2,4,13-trien-7-yl] acetate
SYSTEMATIC NAME: [(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[[(2S)-2,4-dimethyl-2,5-bis(oxidanyl)-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-1,15-bis(oxidanylidene)pentadeca-2,4,13-trien-7-yl] ethanoate
MOLECULAR FORMULA: C40H47NO14
MOLECULAR WEIGHT: 765.79948
SMILES: CC1=C2C(=C3C(=O)C=C(C(=O)C3=C1O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)OC(=O)C)OC(=O)C)/C)C(=O)[C@@](O2)(C)O
Structure:
CAS RN: 19057-60-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C45H72O16
MOLECULAR WEIGHT: 869.04358
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
Structure:
CAS RN: 5085-72-3
CAS Name: (3S,4R,4aS,6aS,6bR,8aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
OPENEYE Name: (3S,4R,4aS,6aS,6bR,8aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
IUPAC Name: (3S,4R,4aS,6aS,6bR,8aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
SYSTEMATIC NAME: (3S,4R,4aS,6aS,6bR,8aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
MOLECULAR FORMULA: C30H52O
MOLECULAR WEIGHT: 428.73328
SMILES: C[C@H]1[C@H](CCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C)C)O
Structure:
CAS RN: 11031-45-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C30H48O2
MOLECULAR WEIGHT: 440.70092
SMILES: CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)CO.CC(=CCC[C@@]1(C2C[C@@H]3C1(C3C2)C)C)CO
Structure:
CAS RN: 2752-65-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C38H44O8
MOLECULAR WEIGHT: 628.75116
SMILES: CC(=CCC[C@@]1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=C[C@H]5CC6[C@]4(O3)[C@@](C5=O)(OC6(C)C)C/C=C(/C)\C(=O)O)CC=C(C)C)C)C
Structure:
CAS RN: 6410-70-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H13NO5S
MOLECULAR WEIGHT: 319.33242
SMILES: C1[C@@H]2C3C([C@H]1C4C2N4S(=O)(=O)C5=CC=CC=C5)C(=O)OC3=O
Structure:
CAS RN: 50619-42-6
CAS Name: 5-amino-3-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-triazolo[4,5-d]pyrimidin-7-one
OPENEYE Name: 5-amino-3-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-triazolo[4,5-d]pyrimidin-7-one
IUPAC Name: 5-amino-3-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-triazolo[4,5-d]pyrimidin-7-one
SYSTEMATIC NAME: 5-azanyl-3-[(1R,2S,3R,4R)-4-(hydroxymethyl)-2,3-bis(oxidanyl)cyclopentyl]-2H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
MOLECULAR FORMULA: C10H14N6O4
MOLECULAR WEIGHT: 282.25596
SMILES: C1[C@@H]([C@H]([C@H]([C@@H]1N2C3=NC(=NC(=O)C3=NN2)N)O)O)CO
Structure:
CAS RN: 224567-64-0
CAS Name: (7R,8R)-5-chloro-3-[(1E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-2-benzopyran-6-one
OPENEYE Name: (7R,8R)-8-acetonyl-5-chloro-3-[(1E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8H-isochromen-6-one
IUPAC Name: (7R,8R)-5-chloro-3-[(1E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one
SYSTEMATIC NAME: (7R,8R)-5-chloranyl-3-[(1E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-7-oxidanyl-8-(2-oxidanylidenepropyl)-8H-isochromen-6-one
MOLECULAR FORMULA: C22H27ClO4
MOLECULAR WEIGHT: 390.90038
SMILES: CC[C@H](C)C=C(C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H](C2=CO1)CC(=O)C)(C)O)Cl
Structure:
CAS RN: 141980-84-9
CAS Name: 1-[(2R,4S,5S)-4-azido-5-[(1S)-1-hydroxyethyl]-2-oxolanyl]-5-methylpyrimidine-2,4-dione
OPENEYE Name: 1-[(2R,4S,5S)-4-azido-5-[(1S)-1-hydroxyethyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
IUPAC Name: 1-[(2R,4S,5S)-4-azido-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SYSTEMATIC NAME: 1-[(2R,4S,5S)-4-azido-5-[(1S)-1-oxidanylethyl]oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
MOLECULAR FORMULA: C11H15N5O4
MOLECULAR WEIGHT: 281.2679
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)[C@H](C)O)N=[N+]=[N-]
Structure:
CAS RN: 134018-71-6
CAS Name: 1-[(2R,4S,5S)-4-azido-5-[(1R)-1-hydroxyethyl]-2-oxolanyl]-5-methylpyrimidine-2,4-dione
OPENEYE Name: 1-[(2R,4S,5S)-4-azido-5-[(1R)-1-hydroxyethyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
IUPAC Name: 1-[(2R,4S,5S)-4-azido-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SYSTEMATIC NAME: 1-[(2R,4S,5S)-4-azido-5-[(1R)-1-oxidanylethyl]oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
MOLECULAR FORMULA: C11H15N5O4
MOLECULAR WEIGHT: 281.2679
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)[C@@H](C)O)N=[N+]=[N-]
Structure:
CAS RN: 71774-13-5
CAS Name: 6-(6-aminopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol; N,N-diethylethanamine
OPENEYE Name: 6-(6-aminopurin-9-yl)-2-hydroxy-2-thioxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol; N,N-diethylethanamine
IUPAC Name: 6-(6-aminopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol; N,N-diethylethanamine
SYSTEMATIC NAME: 6-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol; N,N-diethylethanamine
MOLECULAR FORMULA: C16H27N6O5PS
MOLECULAR WEIGHT: 446.461541
SMILES: CCN(CC)CC.C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=S)(O1)O
Structure:
CAS RN: 57166-13-9
CAS Name: N,N'-dimethyl-2-(2-naphthalenyl)ethanimidamide hydrochloride
OPENEYE Name: N,N'-dimethyl-2-(2-naphthyl)acetamidine hydrochloride
IUPAC Name: N,N'-dimethyl-2-naphthalen-2-ylethanimidamide hydrochloride
SYSTEMATIC NAME: N,N'-dimethyl-2-naphthalen-2-yl-ethanimidamide hydrochloride
MOLECULAR FORMULA: C14H17ClN2
MOLECULAR WEIGHT: 248.75118
SMILES: CNC(=NC)CC1=CC2=CC=CC=C2C=C1.Cl
Structure:
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