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

C34H37FO5S — CID 58362877

About (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenoxyphenyl)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-phenoxyphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 58362877) has the molecular formula C34H37FO5S and a molecular weight of 576.73 g/mol. Its IUPAC name is (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenoxyphenyl)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-phenoxyphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 58362877
• Molecular Formula: C34H37FO5S
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.23
• IUPAC Name: (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenoxyphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)CSc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C34H37FO5S/c1-21-17-28-27-14-9-22-18-23(36)15-16-31(22,2)33(27,35)29(37)19-32(28,3)34(21,39)30(38)20-41-26-12-10-25(11-13-26)40-24-7-5-4-6-8-24/h4-8,10-13,15-16,18,21,27-29,37,39H,9,14,17,19-20H2,1-3H3/t21-,27?,28?,29+,31?,32?,33+,34+/m1/s1
• InChIKey: ZRSRRALTOKDMAH-QCQCGUTKSA-N
• XLogP: 6.49
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-phenoxyphenyl)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-phenoxyphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 58362877) is (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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(Oc2ccccc2)cc1.

What is the InChIKey of (9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenoxyphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is ZRSRRALTOKDMAH-QCQCGUTKSA-N. The full InChI is InChI=1S/C34H37FO5S/c1-21-17-28-27-14-9-22-18-23(36)15-16-31(22,2)33(27,35)29(37)19-32(28,3)34(21,39)30(38)20-41-26-12-10-25(11-13-26)40-24-7-5-4-6-8-24/h4-8,10-13,15-16,18,21,27-29,37,39H,9,14,17,19-20H2,1-3H3/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-phenoxyphenyl)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-phenoxyphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 576.73 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenoxyphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58362877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).