3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid

C34H32F5NO5 — CID 88918083

About 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid

3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid (PubChem CID 88918083) has the molecular formula C34H32F5NO5 and a molecular weight of 629.62 g/mol. Its IUPAC name is 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid
• PubChem CID: 88918083
• Molecular Formula: C34H32F5NO5
• Molecular Weight: 629.62 g/mol
• Exact Mass: 629.22
• IUPAC Name: 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid
• SMILES: CC12C[C@H](c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3)C3=C4CCC(=O)C=C4CCC3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C34H32F5NO5/c1-31-17-26(18-5-7-19(8-6-18)29(42)40-22-4-2-3-21(15-22)30(43)44)28-24-12-10-23(41)16-20(24)9-11-25(28)27(31)13-14-32(31,45)33(35,36)34(37,38)39/h2-8,15-16,25-27,45H,9-14,17H2,1H3,(H,40,42)(H,43,44)/t25?,26-,27+,31?,32+/m1/s1
• InChIKey: YYTRGCLWORYRTJ-NBVUVZKPSA-N
• XLogP: 7.47
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.62
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid?

The IUPAC name of 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid (CID 88918083) is 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid.

What is the SMILES notation for 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid?

The canonical SMILES for 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid is CC12C[C@H](c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3)C3=C4CCC(=O)C=C4CCC3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid?

The InChIKey is YYTRGCLWORYRTJ-NBVUVZKPSA-N. The full InChI is InChI=1S/C34H32F5NO5/c1-31-17-26(18-5-7-19(8-6-18)29(42)40-22-4-2-3-21(15-22)30(43)44)28-24-12-10-23(41)16-20(24)9-11-25(28)27(31)13-14-32(31,45)33(35,36)34(37,38)39/h2-8,15-16,25-27,45H,9-14,17H2,1H3,(H,40,42)(H,43,44)/t25?,26-,27+,31?,32+/m1/s1.

What are the key properties of 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid?

3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid has a molecular weight of 629.62 g/mol, XLogP of 7.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 88918083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).