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

C26H32O3S — CID 54278724

IUPAC(8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@H]1[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H32O3S/c1-25-13-11-21(27)18(15-30-16-6-4-3-5-7-16)19(25)9-8-17-20(25)10-12-26(2)23(29)14-22(28)24(17)26/h3-7,17,20,22,24,28H,8-15H2,1-2H3/t17-,20+,22+,24-,25+,26-/m1/s1
InChIKeyRPGXINVCUHPDPU-OYHGVXLQSA-N
MW424.61 g/mol
LogP5.22
Rot. Bonds3

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

(8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 54278724) has the molecular formula C26H32O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-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,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID54278724
Molecular FormulaC26H32O3S
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name(8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@H]1[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H32O3S/c1-25-13-11-21(27)18(15-30-16-6-4-3-5-7-16)19(25)9-8-17-20(25)10-12-26(2)23(29)14-22(28)24(17)26/h3-7,17,20,22,24,28H,8-15H2,1-2H3/t17-,20+,22+,24-,25+,26-/m1/s1
InChIKeyRPGXINVCUHPDPU-OYHGVXLQSA-N
XLogP5.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-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,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 54278724) is (8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-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,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-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,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@H]1[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is RPGXINVCUHPDPU-OYHGVXLQSA-N. The full InChI is InChI=1S/C26H32O3S/c1-25-13-11-21(27)18(15-30-16-6-4-3-5-7-16)19(25)9-8-17-20(25)10-12-26(2)23(29)14-22(28)24(17)26/h3-7,17,20,22,24,28H,8-15H2,1-2H3/t17-,20+,22+,24-,25+,26-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 424.61 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,15S)-15-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 54278724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).