(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C26H34O2S — CID 15673972

IUPAC(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C(CSc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H34O2S/c1-25-15-13-23(27)19(16-29-17-6-4-3-5-7-17)21(25)9-8-18-20-10-11-24(28)26(20,2)14-12-22(18)25/h3-7,18,20,22,24,28H,8-16H2,1-2H3/t18-,20-,22-,24-,25-,26-/m0/s1
InChIKeyMEMGUVRVJGYLPA-KBBKRBAUSA-N
MW410.62 g/mol
LogP6.04
Rot. Bonds3

About (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 15673972) has the molecular formula C26H34O2S and a molecular weight of 410.62 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID15673972
Molecular FormulaC26H34O2S
Molecular Weight410.62 g/mol
Exact Mass410.23
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C(CSc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H34O2S/c1-25-15-13-23(27)19(16-29-17-6-4-3-5-7-17)21(25)9-8-18-20-10-11-24(28)26(20,2)14-12-22(18)25/h3-7,18,20,22,24,28H,8-16H2,1-2H3/t18-,20-,22-,24-,25-,26-/m0/s1
InChIKeyMEMGUVRVJGYLPA-KBBKRBAUSA-N
XLogP6.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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

Related Compounds

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanyl-phenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 13278723
4-(Phenylthio)-4-androstene-3,17,dione
CID 3035832
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
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10069113
(7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10407320
7a-Phenylthioandrost-4-ene-3,17-dione
CID 15250744
(8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-4-phenylsulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-16-carbonitrile
CID 60166590
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 15673974
17beta-Hydroxy-17-methyl-4-((phenylthio)methyl)androst-4-ene-3-one
CID 44146768
(16R)-17-hydroxy-10,13-dimethyl-16-phenylselanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44376472
(16S)-17-hydroxy-10,13-dimethyl-16-phenylselanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44376513
(10R,13S,17R)-10,13-dimethyl-17-phenylsulfanyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 44380990

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 15673972) is (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=C(CSc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MEMGUVRVJGYLPA-KBBKRBAUSA-N. The full InChI is InChI=1S/C26H34O2S/c1-25-15-13-23(27)19(16-29-17-6-4-3-5-7-17)21(25)9-8-18-20-10-11-24(28)26(20,2)14-12-22(18)25/h3-7,18,20,22,24,28H,8-16H2,1-2H3/t18-,20-,22-,24-,25-,26-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 410.62 g/mol, XLogP of 6.04, 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-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15673972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).