(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one

C27H34O2S — CID 15679141

IUPAC(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C=C[C@]2(C)O
InChIInChI=1S/C27H34O2S/c1-25-14-13-24(28)20(17-30-18-7-5-4-6-8-18)21(25)10-9-19-22(25)11-15-26(2)23(19)12-16-27(26,3)29/h4-8,12,16,19,22-23,29H,9-11,13-15,17H2,1-3H3/t19-,22+,23+,25+,26+,27+/m1/s1
InChIKeyKSIMQIPAVWORQE-AYEIPMSGSA-N
MW422.63 g/mol
LogP6.21
Rot. Bonds3

About (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 15679141) has the molecular formula C27H34O2S and a molecular weight of 422.63 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID15679141
Molecular FormulaC27H34O2S
Molecular Weight422.63 g/mol
Exact Mass422.23
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C=C[C@]2(C)O
InChIInChI=1S/C27H34O2S/c1-25-14-13-24(28)20(17-30-18-7-5-4-6-8-18)21(25)10-9-19-22(25)11-15-26(2)23(19)12-16-27(26,3)29/h4-8,12,16,19,22-23,29H,9-11,13-15,17H2,1-3H3/t19-,22+,23+,25+,26+,27+/m1/s1
InChIKeyKSIMQIPAVWORQE-AYEIPMSGSA-N
XLogP6.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 15679141) is (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C=C[C@]2(C)O.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is KSIMQIPAVWORQE-AYEIPMSGSA-N. The full InChI is InChI=1S/C27H34O2S/c1-25-14-13-24(28)20(17-30-18-7-5-4-6-8-18)21(25)10-9-19-22(25)11-15-26(2)23(19)12-16-27(26,3)29/h4-8,12,16,19,22-23,29H,9-11,13-15,17H2,1-3H3/t19-,22+,23+,25+,26+,27+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 422.63 g/mol, XLogP of 6.21, 3 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)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15679141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).