(8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C25H30OS — CID 70442233

IUPAC(8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C=C(Sc4ccccc4)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H30OS/c1-24-13-6-9-21(24)20-11-10-17-15-18(26)16-23(25(17,2)22(20)12-14-24)27-19-7-4-3-5-8-19/h3-5,7-8,15-16,20-22H,6,9-14H2,1-2H3/t20-,21-,22-,24-,25-/m0/s1
InChIKeySRDWZBXYGJOJMZ-YNFQPMOCSA-N
MW378.58 g/mol
LogP6.80
Rot. Bonds2

About (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70442233) has the molecular formula C25H30OS and a molecular weight of 378.58 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID70442233
Molecular FormulaC25H30OS
Molecular Weight378.58 g/mol
Exact Mass378.20
IUPAC Name(8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C=C(Sc4ccccc4)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H30OS/c1-24-13-6-9-21(24)20-11-10-17-15-18(26)16-23(25(17,2)22(20)12-14-24)27-19-7-4-3-5-8-19/h3-5,7-8,15-16,20-22H,6,9-14H2,1-2H3/t20-,21-,22-,24-,25-/m0/s1
InChIKeySRDWZBXYGJOJMZ-YNFQPMOCSA-N
XLogP6.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione
CID 68913225
(8S,9R,10R,13S,14S)-1-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 123691454
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 67460270
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(8S,9S,10R,13S,14S)-1,1,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 121452154
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54239813
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
(3S,8S,10R,13S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 168990563

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 70442233) is (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C=C(Sc4ccccc4)[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SRDWZBXYGJOJMZ-YNFQPMOCSA-N. The full InChI is InChI=1S/C25H30OS/c1-24-13-6-9-21(24)20-11-10-17-15-18(26)16-23(25(17,2)22(20)12-14-24)27-19-7-4-3-5-8-19/h3-5,7-8,15-16,20-22H,6,9-14H2,1-2H3/t20-,21-,22-,24-,25-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 378.58 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70442233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).