(8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione

C19H26O2S — CID 88708557

IUPAC(8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4CC(=O)C=C[C@@]43CS)[C@@H]1CCC2=O
InChIInChI=1S/C19H26O2S/c1-18-8-7-16-14(15(18)4-5-17(18)21)3-2-12-10-13(20)6-9-19(12,16)11-22/h6,9,12,14-16,22H,2-5,7-8,10-11H2,1H3/t12?,14-,15-,16+,18-,19+/m0/s1
InChIKeyXVJPFDSXDASBMA-GKAQTUBLSA-N
MW318.48 g/mol
LogP3.85
Rot. Bonds1

About (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione

(8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 88708557) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID88708557
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name(8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4CC(=O)C=C[C@@]43CS)[C@@H]1CCC2=O
InChIInChI=1S/C19H26O2S/c1-18-8-7-16-14(15(18)4-5-17(18)21)3-2-12-10-13(20)6-9-19(12,16)11-22/h6,9,12,14-16,22H,2-5,7-8,10-11H2,1H3/t12?,14-,15-,16+,18-,19+/m0/s1
InChIKeyXVJPFDSXDASBMA-GKAQTUBLSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-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

(8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 57423871
(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 155211749
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-1,17-dione
CID 99572898
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5R,8S,9S,10S,13S,14S)-1-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 71270794
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54293508
(8S,9S,10R,13S,14S)-10-(chloromethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180566

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione (CID 88708557) is (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@@H]3[C@@H](CCC4CC(=O)C=C[C@@]43CS)[C@@H]1CCC2=O.
What is the InChIKey of (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is XVJPFDSXDASBMA-GKAQTUBLSA-N. The full InChI is InChI=1S/C19H26O2S/c1-18-8-7-16-14(15(18)4-5-17(18)21)3-2-12-10-13(20)6-9-19(12,16)11-22/h6,9,12,14-16,22H,2-5,7-8,10-11H2,1H3/t12?,14-,15-,16+,18-,19+/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
(8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 318.48 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 88708557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).