(9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C34H37FO4S — CID 58362982

IUPAC(9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)CSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H37FO4S/c1-21-17-28-27-14-11-24-18-25(36)15-16-31(24,2)33(27,35)29(37)19-32(28,3)34(21,39)30(38)20-40-26-12-9-23(10-13-26)22-7-5-4-6-8-22/h4-10,12-13,15-16,18,21,27-29,37,39H,11,14,17,19-20H2,1-3H3/t21-,27?,28?,29+,31?,32?,33+,34+/m1/s1
InChIKeyMUOBVLXCCCTBFK-QCQCGUTKSA-N
MW560.73 g/mol
LogP6.36
Rot. Bonds5

About (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 58362982) has the molecular formula C34H37FO4S and a molecular weight of 560.73 g/mol. Its IUPAC name is (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID58362982
Molecular FormulaC34H37FO4S
Molecular Weight560.73 g/mol
Exact Mass560.24
IUPAC Name(9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)CSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H37FO4S/c1-21-17-28-27-14-11-24-18-25(36)15-16-31(24,2)33(27,35)29(37)19-32(28,3)34(21,39)30(38)20-40-26-12-9-23(10-13-26)22-7-5-4-6-8-22/h4-10,12-13,15-16,18,21,27-29,37,39H,11,14,17,19-20H2,1-3H3/t21-,27?,28?,29+,31?,32?,33+,34+/m1/s1
InChIKeyMUOBVLXCCCTBFK-QCQCGUTKSA-N
XLogP6.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[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

Frequently Asked Questions

What is the IUPAC name of (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 58362982) is (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)CSc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MUOBVLXCCCTBFK-QCQCGUTKSA-N. The full InChI is InChI=1S/C34H37FO4S/c1-21-17-28-27-14-11-24-18-25(36)15-16-31(24,2)33(27,35)29(37)19-32(28,3)34(21,39)30(38)20-40-26-12-9-23(10-13-26)22-7-5-4-6-8-22/h4-10,12-13,15-16,18,21,27-29,37,39H,11,14,17,19-20H2,1-3H3/t21-,27?,28?,29+,31?,32?,33+,34+/m1/s1.
What are the key properties of (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 560.73 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58362982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).