4-[[4-[(11R,13S,17R)-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 89438107

About 4-[[4-[(11R,13S,17R)-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

4-[[4-[(11R,13S,17R)-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 89438107) has the molecular formula C34H32F5NO5 and a molecular weight of 629.62 g/mol. Its IUPAC name is 4-[[4-[(11R,13S,17R)-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: 4-[[4-[(11R,13S,17R)-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: 89438107
• Molecular Formula: C34H32F5NO5
• Molecular Weight: 629.62 g/mol
• Exact Mass: 629.22
• IUPAC Name: 4-[[4-[(11R,13S,17R)-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: C[C@]12C[C@H](c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C34H32F5NO5/c1-31-17-26(18-2-4-19(5-3-18)29(42)40-22-9-6-20(7-10-22)30(43)44)28-24-13-11-23(41)16-21(24)8-12-25(28)27(31)14-15-32(31,45)33(35,36)34(37,38)39/h2-7,9-10,16,25-27,45H,8,11-15,17H2,1H3,(H,40,42)(H,43,44)/t25?,26-,27?,31+,32-/m1/s1
• InChIKey: SCXCPNNILSCQSV-GGQINSHCSA-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 4-[[4-[(11R,13S,17R)-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 4-[[4-[(11R,13S,17R)-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 89438107) is 4-[[4-[(11R,13S,17R)-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 4-[[4-[(11R,13S,17R)-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 4-[[4-[(11R,13S,17R)-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 C[C@]12C[C@H](c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(O)C(F)(F)C(F)(F)F.

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

What are the key properties of 4-[[4-[(11R,13S,17R)-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?

4-[[4-[(11R,13S,17R)-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 4-[[4-[(11R,13S,17R)-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 89438107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).