(8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C27H36O2S — CID 154089137

IUPAC(8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C(CSCc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C27H36O2S/c1-26-15-13-24(28)20(17-30-16-18-6-4-3-5-7-18)22(26)9-8-19-21-10-11-25(29)27(21,2)14-12-23(19)26/h3-7,19,21,23,25,29H,8-17H2,1-2H3/t19-,21-,23-,25-,26-,27-/m0/s1
InChIKeyNIXNHQWJKLTRAA-QVVWPNSMSA-N
MW424.65 g/mol
LogP6.18
Rot. Bonds4

About (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154089137) has the molecular formula C27H36O2S and a molecular weight of 424.65 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID154089137
Molecular FormulaC27H36O2S
Molecular Weight424.65 g/mol
Exact Mass424.24
IUPAC Name(8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C(CSCc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C27H36O2S/c1-26-15-13-24(28)20(17-30-16-18-6-4-3-5-7-18)22(26)9-8-19-21-10-11-25(29)27(21,2)14-12-23(19)26/h3-7,19,21,23,25,29H,8-17H2,1-2H3/t19-,21-,23-,25-,26-,27-/m0/s1
InChIKeyNIXNHQWJKLTRAA-QVVWPNSMSA-N
XLogP6.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(methylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154130926
(8R,9S,10R,13S,14S,17S)-4-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68730646
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154089782
(8S,9S,10R,13R,14S,17R)-4-benzyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54334069
3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid
CID 58855597
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70628755
(1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
CID 127035149
(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70583598
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 154089137) is (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=C(CSCc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NIXNHQWJKLTRAA-QVVWPNSMSA-N. The full InChI is InChI=1S/C27H36O2S/c1-26-15-13-24(28)20(17-30-16-18-6-4-3-5-7-18)22(26)9-8-19-21-10-11-25(29)27(21,2)14-12-23(19)26/h3-7,19,21,23,25,29H,8-17H2,1-2H3/t19-,21-,23-,25-,26-,27-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 424.65 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154089137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).