1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone

C37H54O4S — CID 147823619

IUPAC1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)CS(=O)(=O)c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H54O4S/c1-24-15-20-37(31(39)23-42(40,41)26-11-9-8-10-12-26)22-21-35(6)27(32(37)25(24)2)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-13,24-25,28-30,32,38H,14-23H2,1-7H3/t24-,25+,28?,29-,30+,32+,34+,35-,36-,37-/m1/s1
InChIKeyHPSCTOADGLINGL-YPXFAKCNSA-N
MW594.90 g/mol
LogP8.05
Rot. Bonds4

About 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone

1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone (PubChem CID 147823619) has the molecular formula C37H54O4S and a molecular weight of 594.90 g/mol. Its IUPAC name is 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone
PubChem CID147823619
Molecular FormulaC37H54O4S
Molecular Weight594.90 g/mol
Exact Mass594.37
IUPAC Name1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)CS(=O)(=O)c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H54O4S/c1-24-15-20-37(31(39)23-42(40,41)26-11-9-8-10-12-26)22-21-35(6)27(32(37)25(24)2)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-13,24-25,28-30,32,38H,14-23H2,1-7H3/t24-,25+,28?,29-,30+,32+,34+,35-,36-,37-/m1/s1
InChIKeyHPSCTOADGLINGL-YPXFAKCNSA-N
XLogP8.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.90
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 44480218
(4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 70696061
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71682599
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 76335486
(2S,4aS,6aR,6aS,6bR,8aR,10R,11E,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-[(4-methylsulfanylphenyl)methylidene]-13-oxo-1,3,4,5,6,6a,7,8,8a,10,12,14b-dodecahydropicene-2-carboxylic acid
CID 168299093
methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(p-tolylsulfonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 86573989
(5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
CID 88985643
(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 134452146
(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-fluorophenyl)sulfonylheptan-2-one
CID 148660055
(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one
CID 149097424
(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one
CID 157132210
(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one
CID 157245583

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone?
The IUPAC name of 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone (CID 147823619) is 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone.
What is the SMILES notation for 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone?
The canonical SMILES for 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone is C[C@H]1[C@H](C)CC[C@]2(C(=O)CS(=O)(=O)c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]12.
What is the InChIKey of 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone?
The InChIKey is HPSCTOADGLINGL-YPXFAKCNSA-N. The full InChI is InChI=1S/C37H54O4S/c1-24-15-20-37(31(39)23-42(40,41)26-11-9-8-10-12-26)22-21-35(6)27(32(37)25(24)2)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-13,24-25,28-30,32,38H,14-23H2,1-7H3/t24-,25+,28?,29-,30+,32+,34+,35-,36-,37-/m1/s1.
What are the key properties of 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone?
1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone has a molecular weight of 594.90 g/mol, XLogP of 8.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone is sourced from PubChem (CID 147823619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).