2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

C31H34F2O6 — CID 67657145

About 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (PubChem CID 67657145) has the molecular formula C31H34F2O6 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
• PubChem CID: 67657145
• Molecular Formula: C31H34F2O6
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.23
• IUPAC Name: 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@H]1C(=O)C(O)C(=Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C31H34F2O6/c1-16-11-20-21-14-23(32)22-13-18(34)9-10-30(22,3)31(21,33)24(35)15-29(20,2)25(16)27(37)26(36)19(28(38)39)12-17-7-5-4-6-8-17/h4-10,12-13,16,20-21,23-26,35-36H,11,14-15H2,1-3H3,(H,38,39)/t16-,20+,21+,23+,24+,25-,26?,29-,30+,31+/m1/s1
• InChIKey: VLIRGZCAJSPQMM-AYCBCICRSA-N
• XLogP: 4.27
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

The IUPAC name of 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (CID 67657145) is 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@H]1C(=O)C(O)C(=Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

The InChIKey is VLIRGZCAJSPQMM-AYCBCICRSA-N. The full InChI is InChI=1S/C31H34F2O6/c1-16-11-20-21-14-23(32)22-13-18(34)9-10-30(22,3)31(21,33)24(35)15-29(20,2)25(16)27(37)26(36)19(28(38)39)12-17-7-5-4-6-8-17/h4-10,12-13,16,20-21,23-26,35-36H,11,14-15H2,1-3H3,(H,38,39)/t16-,20+,21+,23+,24+,25-,26?,29-,30+,31+/m1/s1.

What are the key properties of 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 540.60 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 67657145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).