(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C21H30O2S — CID 67741661

IUPAC(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCSCC[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H30O2S/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h8,13,16-17,19,23H,3-7,9-12H2,1-2H3/t16-,17-,19-,20-,21+/m0/s1
InChIKeyBAQIISKFGIBHJK-JZTRKIHISA-N
MW346.54 g/mol
LogP4.53
Rot. Bonds3

About (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67741661) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID67741661
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCSCC[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H30O2S/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h8,13,16-17,19,23H,3-7,9-12H2,1-2H3/t16-,17-,19-,20-,21+/m0/s1
InChIKeyBAQIISKFGIBHJK-JZTRKIHISA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,13S,14S,17S)-17-hydroxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11441305
(10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 23645041
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-prop-1-ynyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139635641
(8S,10R,13S,14S)-10-[2-(2-hydroxyethylsulfanyl)ethyl]-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10785642
(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10641273
10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 18436641
3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
CID 71450978
(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22671186
4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 142204216
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
(8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91543936

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 67741661) is (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CSCC[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BAQIISKFGIBHJK-JZTRKIHISA-N. The full InChI is InChI=1S/C21H30O2S/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h8,13,16-17,19,23H,3-7,9-12H2,1-2H3/t16-,17-,19-,20-,21+/m0/s1.
What are the key properties of (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 346.54 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67741661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).