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

C31H34O3S — CID 10051115

IUPAC(7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CCC3C(C(Sc4ccccc4)CC4=C(Oc5ccccc5)C(=O)CCC43C)C1CCC2=O
InChIInChI=1S/C31H34O3S/c1-30-18-16-25(32)29(34-20-9-5-3-6-10-20)24(30)19-26(35-21-11-7-4-8-12-21)28-22-13-14-27(33)31(22,2)17-15-23(28)30/h3-12,22-23,26,28H,13-19H2,1-2H3
InChIKeyCPKALGQGRVBNFS-UHFFFAOYSA-N
MW486.68 g/mol
LogP7.26
Rot. Bonds4

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

(7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 10051115) has the molecular formula C31H34O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID10051115
Molecular FormulaC31H34O3S
Molecular Weight486.68 g/mol
Exact Mass486.22
IUPAC Name(7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CCC3C(C(Sc4ccccc4)CC4=C(Oc5ccccc5)C(=O)CCC43C)C1CCC2=O
InChIInChI=1S/C31H34O3S/c1-30-18-16-25(32)29(34-20-9-5-3-6-10-20)24(30)19-26(35-21-11-7-4-8-12-21)28-22-13-14-27(33)31(22,2)17-15-23(28)30/h3-12,22-23,26,28H,13-19H2,1-2H3
InChIKeyCPKALGQGRVBNFS-UHFFFAOYSA-N
XLogP7.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-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 (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 10051115) is (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CC12CCC3C(C(Sc4ccccc4)CC4=C(Oc5ccccc5)C(=O)CCC43C)C1CCC2=O.
What is the InChIKey of (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is CPKALGQGRVBNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O3S/c1-30-18-16-25(32)29(34-20-9-5-3-6-10-20)24(30)19-26(35-21-11-7-4-8-12-21)28-22-13-14-27(33)31(22,2)17-15-23(28)30/h3-12,22-23,26,28H,13-19H2,1-2H3.
What are the key properties of (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 486.68 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 10051115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).