(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C25H30O2S — CID 3035832

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(Sc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H30O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-7,17-19H,8-15H2,1-2H3/t17-,18-,19-,24+,25-/m0/s1
InChIKeyCLKVUYDHWSHNGQ-BKCLIDBKSA-N
MW394.58 g/mol
LogP6.21
Rot. Bonds2

About (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 3035832) has the molecular formula C25H30O2S and a molecular weight of 394.58 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID3035832
Molecular FormulaC25H30O2S
Molecular Weight394.58 g/mol
Exact Mass394.20
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(Sc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H30O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-7,17-19H,8-15H2,1-2H3/t17-,18-,19-,24+,25-/m0/s1
InChIKeyCLKVUYDHWSHNGQ-BKCLIDBKSA-N
XLogP6.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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

Launch Full Analysis

Related Compounds

3,17-Dioxo-19-[(phenylthio)methyl]androsta-4,9(11)-diene
CID 23645033
7-Benzyl-1,4,6-androstatriene-3,17-dione
CID 125502
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 68668617
3,17-Dioxo-19-[[(phenylthio)thio]methyl]androsta-4,9(11)-diene
CID 23645045
7-Phenethyl-1,4,6-androstatriene-3,17-dione
CID 125503
4-Phenylthio-1,4-androstadiene-3,17-dione
CID 190972
10,13-Dimethyl-4-phenylsulfanyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 9908653
(7S,8R,9S,10R,13S,14S)-7-benzyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 9976841
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(3-phenylpropyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 9978572
(7S,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10023315
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10318379
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10340374

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 3035832) is (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C(Sc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is CLKVUYDHWSHNGQ-BKCLIDBKSA-N. The full InChI is InChI=1S/C25H30O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-7,17-19H,8-15H2,1-2H3/t17-,18-,19-,24+,25-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 394.58 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 3035832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).