(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C23H32O2S — CID 18645960

IUPAC(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CSC)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O2S/c1-4-10-23(25)13-9-19-18-6-5-16-14-17(24)7-12-22(16,15-26-3)20(18)8-11-21(19,23)2/h14,18-20,25H,5-9,11-13,15H2,1-3H3/t18-,19-,20-,21-,22+,23-/m0/s1
InChIKeyFVUKAECLTWJHDH-CBZNWHGESA-N
MW372.57 g/mol
LogP4.62
Rot. Bonds2

About (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 18645960) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID18645960
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Name(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CSC)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O2S/c1-4-10-23(25)13-9-19-18-6-5-16-14-17(24)7-12-22(16,15-26-3)20(18)8-11-21(19,23)2/h14,18-20,25H,5-9,11-13,15H2,1-3H3/t18-,19-,20-,21-,22+,23-/m0/s1
InChIKeyFVUKAECLTWJHDH-CBZNWHGESA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 21121856
(8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916803
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8R,9R,10S,13S,14S)-17-ethenyl-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70628981
(9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174178132
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
10-(chloromethyl)-17-hydroxy-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 632389
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
(8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70585382

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 18645960) is (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CSC)[C@H]3CC[C@@]21C.
What is the InChIKey of (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is FVUKAECLTWJHDH-CBZNWHGESA-N. The full InChI is InChI=1S/C23H32O2S/c1-4-10-23(25)13-9-19-18-6-5-16-14-17(24)7-12-22(16,15-26-3)20(18)8-11-21(19,23)2/h14,18-20,25H,5-9,11-13,15H2,1-3H3/t18-,19-,20-,21-,22+,23-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 372.57 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 18645960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).