N-(4-carbamoylphenyl)-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]benzamide

C34H33F5N2O4 — CID 53345915

About N-(4-carbamoylphenyl)-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]benzamide

N-(4-carbamoylphenyl)-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]benzamide (PubChem CID 53345915) has the molecular formula C34H33F5N2O4 and a molecular weight of 628.64 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-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]benzamide.

Molecular Properties

• Compound Name: N-(4-carbamoylphenyl)-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]benzamide
• PubChem CID: 53345915
• Molecular Formula: C34H33F5N2O4
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.24
• IUPAC Name: N-(4-carbamoylphenyl)-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]benzamide
• SMILES: C[C@]12C[C@H](c3ccc(C(=O)Nc4ccc(C(N)=O)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C34H33F5N2O4/c1-31-17-26(18-2-4-20(5-3-18)30(44)41-22-9-6-19(7-10-22)29(40)43)28-24-13-11-23(42)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,(H2,40,43)(H,41,44)/t25-,26+,27-,31-,32-/m0/s1
• InChIKey: DSDSVSCXWWOBRJ-OXTYFVLSSA-N
• XLogP: 6.87
• TPSA: 109.49 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	628.64
LogP ≤ 5	6.87
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 N-(4-carbamoylphenyl)-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]benzamide?

The IUPAC name of N-(4-carbamoylphenyl)-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]benzamide (CID 53345915) is N-(4-carbamoylphenyl)-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]benzamide.

What is the SMILES notation for N-(4-carbamoylphenyl)-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]benzamide?

The canonical SMILES for N-(4-carbamoylphenyl)-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]benzamide is C[C@]12C[C@H](c3ccc(C(=O)Nc4ccc(C(N)=O)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of N-(4-carbamoylphenyl)-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]benzamide?

The InChIKey is DSDSVSCXWWOBRJ-OXTYFVLSSA-N. The full InChI is InChI=1S/C34H33F5N2O4/c1-31-17-26(18-2-4-20(5-3-18)30(44)41-22-9-6-19(7-10-22)29(40)43)28-24-13-11-23(42)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,(H2,40,43)(H,41,44)/t25-,26+,27-,31-,32-/m0/s1.

What are the key properties of N-(4-carbamoylphenyl)-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]benzamide?

N-(4-carbamoylphenyl)-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]benzamide has a molecular weight of 628.64 g/mol, XLogP of 6.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamoylphenyl)-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]benzamide is sourced from PubChem (CID 53345915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).