(8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C19H24O3S — CID 10042409

IUPAC(8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(S(C)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H24O3S/c1-19-10-9-15-14-6-4-13(23(2,21)22)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKeyJDQDHTLJOOPDQE-VXNCWWDNSA-N
MW332.46 g/mol
LogP3.52
Rot. Bonds1

About (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 10042409) has the molecular formula C19H24O3S and a molecular weight of 332.46 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID10042409
Molecular FormulaC19H24O3S
Molecular Weight332.46 g/mol
Exact Mass332.14
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(S(C)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H24O3S/c1-19-10-9-15-14-6-4-13(23(2,21)22)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKeyJDQDHTLJOOPDQE-VXNCWWDNSA-N
XLogP3.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 10042409) is (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(S(C)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is JDQDHTLJOOPDQE-VXNCWWDNSA-N. The full InChI is InChI=1S/C19H24O3S/c1-19-10-9-15-14-6-4-13(23(2,21)22)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 332.46 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-3-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10042409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).