CAS RN: 2189-80-2
CAS Name: acetic acid [(3S,4aR,6aR,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] ester
OPENEYE Name: [(3S,4aR,6aR,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
IUPAC Name: [(3S,4aR,6aR,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
SYSTEMATIC NAME: [(3S,4aR,6aR,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] ethanoate
MOLECULAR FORMULA: C32H52O2
MOLECULAR WEIGHT: 468.75408
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CCC4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C
Structure:
CAS RN: 93697-36-0
CAS Name: (1R,2E,4Z,6S,9S)-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undeca-2,4-diene-6,9-diol
OPENEYE Name: (1R,2E,4Z,6S,9S)-2-(hydroxymethyl)-6,10,10-trimethyl-bicyclo[7.2.0]undeca-2,4-diene-6,9-diol
IUPAC Name: (1R,2E,4Z,6S,9S)-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undeca-2,4-diene-6,9-diol
SYSTEMATIC NAME: (1R,2E,4Z,6S,9S)-2-(hydroxymethyl)-6,10,10-trimethyl-bicyclo[7.2.0]undeca-2,4-diene-6,9-diol
MOLECULAR FORMULA: C15H24O3
MOLECULAR WEIGHT: 252.34926
SMILES: C[C@@]\1(CC[C@@]2([C@H](CC2(C)C)/C(=C\C=C1)/CO)O)O
Structure:
CAS RN: 88434-24-6
CAS Name: sulfuric acid [(3S,6S,10R,13R,17R)-6-[[4-[[5-[[3-[[3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-hydroxy-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-3,5-dihyd
OPENEYE Name: [(3S,6S,10R,13R,17R)-6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-
IUPAC Name: [(3S,6S,10R,13R,17R)-6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]ox
SYSTEMATIC NAME: [(3S,6S,10R,13R,17R)-6-[4-[5-[6-(hydroxymethyl)-3-[6-methyl-4-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-methyl-3,5-bis
MOLECULAR FORMULA: C62H102O31S
MOLECULAR WEIGHT: 1375.51968
SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4COC(C(C4O)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(OC(C6O)O[C@H]7C=C8C9CC[C@@H]([C@]9(CCC8[C@@]1(C7C[C@H](CC1)OS(=O)(=O)O)C)C)[C@H](C)CC(=O)CC(C)C)C)O)CO)O)O)C)O)O)O)O
Structure:
CAS RN: 79154-52-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C45H70O18
MOLECULAR WEIGHT: 899.0265
SMILES: C[C@H](CC(=O)CC(C)C)[C@H]1CCC2[C@@]1(CCC3C2=C[C@@H]4C5[C@@]3(CC[C@@H](C5)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO4)O)O)O)C)C
Structure:
CAS RN: 6677-84-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H28N2O5
MOLECULAR WEIGHT: 424.48952
SMILES: C/C=C\1/CN2CCC34[C@@]2([C@@H]5CC1C3([C@@H](O5)OC(=O)C)C(=O)OC)N(C6=CC=CC=C46)C
Structure:
CAS RN: 85702-14-3
CAS Name: (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
OPENEYE Name: (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
IUPAC Name: (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
SYSTEMATIC NAME: (7R,12S,13R)-13-[(S)-oxidanyl(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
MOLECULAR FORMULA: C25H31N3O3
MOLECULAR WEIGHT: 421.53194
SMILES: C1CCN2C[C@H](CNC(=O)C[C@@H](NC1)C3=CC=CC=C3)[C@@H](C2=O)[C@@H](C4=CC=CC=C4)O
Structure:
CAS RN: 37299-07-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C22H28O6
MOLECULAR WEIGHT: 388.45412
SMILES: C[C@@H]1C[C@H]2[C@@]3([C@@H](CC[C@@H]4[C@@H]3[C@]1(C[C@H](O4)C5=COC=C5)COC(=O)C)C(=O)O2)C
Structure:
CAS RN: 86787-28-2
CAS Name: acetic acid [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylene-1-cyclodec-2-enyl] ester
OPENEYE Name: [(1R,2E,6R,8S)-8-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-3-methyl-9-methylene-cyclodec-2-en-1-yl] acetate
IUPAC Name: [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
SYSTEMATIC NAME: [(1R,2E,6R,8S)-3-methyl-9-methylidene-8-oxidanyl-6-(2-oxidanylpropan-2-yl)cyclodec-2-en-1-yl] ethanoate
MOLECULAR FORMULA: C17H28O4
MOLECULAR WEIGHT: 296.40182
SMILES: C/C/1=C\[C@@H](CC(=C)[C@H](C[C@@H](CC1)C(C)(C)O)O)OC(=O)C
Structure:
CAS RN: 14237-76-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H28O6
MOLECULAR WEIGHT: 364.43272
SMILES: C[C@@H]1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)O[C@@H]4[C@@]35CO[C@H]([C@@H]5C([C@H](C4)O)(C)C)O
Structure:
CAS RN: 93633-90-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C29H38O9
MOLECULAR WEIGHT: 530.60662
SMILES: CC1CC(=O)OC[C@]23CCC(=C[C@H]2O[C@@H]4C[C@H]([C@]3([C@]45CO5)C)OC(=O)/C=C\C=C\C(OCC1=O)C(C)O)C
Structure:
CAS RN: 93633-91-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C31H42O11
MOLECULAR WEIGHT: 590.65858
SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)CC(C(COC(/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)C(C)O)O)(C)OC(=O)C
Structure:
CAS RN: 69297-51-4
CAS Name: 4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydrobenzofuran-2-yl]benzene-1,2-diol
OPENEYE Name: 4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-2-yl]benzene-1,2-diol
IUPAC Name: 4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
SYSTEMATIC NAME: 4-[3-[3,5-bis(oxidanyl)phenyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-oxidanyl-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
MOLECULAR FORMULA: C28H22O7
MOLECULAR WEIGHT: 470.47008
SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC3=C2C(C(O3)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O
Structure:
CAS RN: 28371-16-6
CAS Name: (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-10H-anthracen-9-one
OPENEYE Name: (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one
IUPAC Name: (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
SYSTEMATIC NAME: (10S)-3-(hydroxymethyl)-10-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,8-bis(oxidanyl)-10H-anthracen-9-one
MOLECULAR FORMULA: C21H22O9
MOLECULAR WEIGHT: 418.39398
SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3[C@H]2C4C(C(C(C(O4)CO)O)O)O)CO)O
Structure:
CAS RN: 1415-73-2
CAS Name: (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-10H-anthracen-9-one
OPENEYE Name: (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one
IUPAC Name: (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
SYSTEMATIC NAME: (10R)-3-(hydroxymethyl)-10-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,8-bis(oxidanyl)-10H-anthracen-9-one
MOLECULAR FORMULA: C21H22O9
MOLECULAR WEIGHT: 418.39398
SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3[C@@H]2C4C(C(C(C(O4)CO)O)O)O)CO)O
Structure:
CAS RN: 18821-62-0
CAS Name: [9-(dimethylamino)-5-benzo[a]phenoxazinylidene]-phenylammonium chloride
OPENEYE Name: [9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]-phenyl-ammonium chloride
IUPAC Name: [9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]-phenylazanium chloride
SYSTEMATIC NAME: [9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]-phenyl-azanium chloride
MOLECULAR FORMULA: C24H20ClN3O
MOLECULAR WEIGHT: 401.8881
SMILES: CN(C)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=[NH+]C5=CC=CC=C5)C=C3O2.[Cl-]
Structure:
CAS RN: 14332-17-3
CAS Name: (1S,4S,5R)-4,5-dihydroxy-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-cyclopent-2-enecarbonitrile
OPENEYE Name: (1S,4S,5R)-4,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclopent-2-ene-1-carbonitrile
IUPAC Name: (1S,4S,5R)-4,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
SYSTEMATIC NAME: (1S,4S,5R)-1-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)cyclopent-2-ene-1-carbonitrile
MOLECULAR FORMULA: C12H17NO8
MOLECULAR WEIGHT: 303.26528
SMILES: C1=C[C@@]([C@@H]([C@H]1O)O)(C#N)OC2C(C(C(C(O2)CO)O)O)O
Structure:
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