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

C20H28O2S — CID 57071157

IUPAC(7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCS(=O)[C@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C20H28O2S/c1-19-8-4-5-15(19)18-16(7-9-19)20(2)10-6-14(21)11-13(20)12-17(18)23(3)22/h6,10-11,15-18H,4-5,7-9,12H2,1-3H3/t15-,16-,17-,18-,19-,20-,23?/m0/s1
InChIKeyDDVOSDNZSWOFIR-ULMUJLCSSA-N
MW332.51 g/mol
LogP4.04
Rot. Bonds1

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

(7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57071157) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID57071157
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name(7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCS(=O)[C@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C20H28O2S/c1-19-8-4-5-15(19)18-16(7-9-19)20(2)10-6-14(21)11-13(20)12-17(18)23(3)22/h6,10-11,15-18H,4-5,7-9,12H2,1-3H3/t15-,16-,17-,18-,19-,20-,23?/m0/s1
InChIKeyDDVOSDNZSWOFIR-ULMUJLCSSA-N
XLogP4.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-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

(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54350507
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione
CID 150215252
3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88825647
(8S,9R,10R,13S,14S)-2-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57324801
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 15485230
(7R,8S,9S,10R,13S,14S)-7-ethanethioyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88835575
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209
S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate
CID 57009828
[(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154112495
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
5-[[(7R,8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid
CID 91148155

Frequently Asked Questions

What is the IUPAC name of (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 57071157) is (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CS(=O)[C@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DDVOSDNZSWOFIR-ULMUJLCSSA-N. The full InChI is InChI=1S/C20H28O2S/c1-19-8-4-5-15(19)18-16(7-9-19)20(2)10-6-14(21)11-13(20)12-17(18)23(3)22/h6,10-11,15-18H,4-5,7-9,12H2,1-3H3/t15-,16-,17-,18-,19-,20-,23?/m0/s1.
What are the key properties of (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 332.51 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57071157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).