(8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C25H28O2S — CID 138972452

IUPAC(8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc(Sc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C25H28O2S/c1-25-14-13-21-20-10-8-19(28-18-6-4-17(27-2)5-7-18)15-16(20)3-9-22(21)23(25)11-12-24(25)26/h4-8,10,15,21-23H,3,9,11-14H2,1-2H3/t21-,22-,23+,25+/m1/s1
InChIKeyHNPLZZCAZQKGFT-AHCIIZGASA-N
MW392.56 g/mol
LogP6.27
Rot. Bonds3

About (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 138972452) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID138972452
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Name(8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc(Sc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C25H28O2S/c1-25-14-13-21-20-10-8-19(28-18-6-4-17(27-2)5-7-18)15-16(20)3-9-22(21)23(25)11-12-24(25)26/h4-8,10,15,21-23H,3,9,11-14H2,1-2H3/t21-,22-,23+,25+/m1/s1
InChIKeyHNPLZZCAZQKGFT-AHCIIZGASA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 90655718
(R)-10,13-Dimethyl-4-phenoxy-7-phenylsulfanyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 10051115
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10368162
4-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 44369934
(7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 90672190
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166446978
(8R,9S,10S,13S,14S)-3-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 178251311
1-O-methyl 4-O-[4-(4-methylphenyl)sulfanylphenyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 57836527
1-(4-(4-Methoxyphenylthio)-2,6-dimethylphenyl)ethanone
CID 58442390
2-(3-Methoxyphenyl)sulfanylanthracene-9,10-dione
CID 66939290
(5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67633197
(8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67633198

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 138972452) is (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccc(Sc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1.
What is the InChIKey of (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is HNPLZZCAZQKGFT-AHCIIZGASA-N. The full InChI is InChI=1S/C25H28O2S/c1-25-14-13-21-20-10-8-19(28-18-6-4-17(27-2)5-7-18)15-16(20)3-9-22(21)23(25)11-12-24(25)26/h4-8,10,15,21-23H,3,9,11-14H2,1-2H3/t21-,22-,23+,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 392.56 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 138972452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).