3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate

C69H66F10N2O10 — CID 160552226

About 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate

3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate (PubChem CID 160552226) has the molecular formula C69H66F10N2O10 and a molecular weight of 1273.27 g/mol. Its IUPAC name is 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate.

Molecular Properties

• Compound Name: 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate
• PubChem CID: 160552226
• Molecular Formula: C69H66F10N2O10
• Molecular Weight: 1273.27 g/mol
• Exact Mass: 1272.46
• IUPAC Name: 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)c1.C[C@]12C[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/C35H34F5NO5.C34H32F5NO5/c1-32-18-27(19-6-8-20(9-7-19)30(43)41-23-5-3-4-22(16-23)31(44)46-2)29-25-13-11-24(42)17-21(25)10-12-26(29)28(32)14-15-33(32,45)34(36,37)35(38,39)40;1-31-17-26(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/h3-9,16-17,26-28,45H,10-15,18H2,1-2H3,(H,41,43);2-8,15-16,25-27,45H,9-14,17H2,1H3,(H,40,42)(H,43,44)/t26-,27+,28-,32-,33-;25?,26-,27+,31+,32+/m01/s1
• InChIKey: QYFNCQKVZYAASP-WLWAUWEESA-N
• XLogP: 15.02
• TPSA: 196.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.27
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate?

The IUPAC name of 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate (CID 160552226) is 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate.

What is the SMILES notation for 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate?

The canonical SMILES for 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate is COC(=O)c1cccc(NC(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)c1.C[C@]12C[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,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate?

The InChIKey is QYFNCQKVZYAASP-WLWAUWEESA-N. The full InChI is InChI=1S/C35H34F5NO5.C34H32F5NO5/c1-32-18-27(19-6-8-20(9-7-19)30(43)41-23-5-3-4-22(16-23)31(44)46-2)29-25-13-11-24(42)17-21(25)10-12-26(29)28(32)14-15-33(32,45)34(36,37)35(38,39)40;1-31-17-26(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/h3-9,16-17,26-28,45H,10-15,18H2,1-2H3,(H,41,43);2-8,15-16,25-27,45H,9-14,17H2,1H3,(H,40,42)(H,43,44)/t26-,27+,28-,32-,33-;25?,26-,27+,31+,32+/m01/s1.

What are the key properties of 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate?

3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate has a molecular weight of 1273.27 g/mol, XLogP of 15.02, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(11R,13S,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;methyl 3-[[4-[(8S,11R,13S,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]benzoate is sourced from PubChem (CID 160552226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).