2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid

C35H36F2O7 — CID 68775675

About 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid

2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid (PubChem CID 68775675) has the molecular formula C35H36F2O7 and a molecular weight of 606.66 g/mol. Its IUPAC name is 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid
• PubChem CID: 68775675
• Molecular Formula: C35H36F2O7
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.24
• IUPAC Name: 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC[C@@](C(=O)CO)(c4cc(OCc5ccccc5)ccc4C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C35H36F2O7/c1-32-12-10-21(39)14-27(32)28(36)16-26-24-11-13-34(30(41)18-38,33(24,2)17-29(40)35(26,32)37)25-15-22(8-9-23(25)31(42)43)44-19-20-6-4-3-5-7-20/h3-10,12,14-15,24,26,28-29,38,40H,11,13,16-19H2,1-2H3,(H,42,43)/t24-,26-,28-,29-,32-,33-,34-,35-/m0/s1
• InChIKey: YQDAKUWRCQTMDY-NNHVVFBZSA-N
• XLogP: 5.08
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid?

The IUPAC name of 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid (CID 68775675) is 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid.

What is the SMILES notation for 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid?

The canonical SMILES for 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC[C@@](C(=O)CO)(c4cc(OCc5ccccc5)ccc4C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid?

The InChIKey is YQDAKUWRCQTMDY-NNHVVFBZSA-N. The full InChI is InChI=1S/C35H36F2O7/c1-32-12-10-21(39)14-27(32)28(36)16-26-24-11-13-34(30(41)18-38,33(24,2)17-29(40)35(26,32)37)25-15-22(8-9-23(25)31(42)43)44-19-20-6-4-3-5-7-20/h3-10,12,14-15,24,26,28-29,38,40H,11,13,16-19H2,1-2H3,(H,42,43)/t24-,26-,28-,29-,32-,33-,34-,35-/m0/s1.

What are the key properties of 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid?

2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid has a molecular weight of 606.66 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 68775675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).