N-ethyl-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]benzamide

C29H32F5NO3 — CID 89438029

About N-ethyl-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]benzamide

N-ethyl-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]benzamide (PubChem CID 89438029) has the molecular formula C29H32F5NO3 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-ethyl-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]benzamide.

Molecular Properties

• Compound Name: N-ethyl-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]benzamide
• PubChem CID: 89438029
• Molecular Formula: C29H32F5NO3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-ethyl-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]benzamide
• SMILES: CCNC(=O)c1ccc([C@H]2C[C@@]3(C)C(CC[C@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C29H32F5NO3/c1-3-35-25(37)17-6-4-16(5-7-17)22-15-26(2)23(12-13-27(26,38)28(30,31)29(32,33)34)21-10-8-18-14-19(36)9-11-20(18)24(21)22/h4-7,14,21-23,38H,3,8-13,15H2,1-2H3,(H,35,37)/t21?,22-,23?,26+,27-/m1/s1
• InChIKey: BCLIZLIZTSDSGT-FWSVOTHISA-N
• XLogP: 6.26
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-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]benzamide?

The IUPAC name of N-ethyl-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]benzamide (CID 89438029) is N-ethyl-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]benzamide.

What is the SMILES notation for N-ethyl-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]benzamide?

The canonical SMILES for N-ethyl-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]benzamide is CCNC(=O)c1ccc([C@H]2C[C@@]3(C)C(CC[C@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of N-ethyl-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]benzamide?

The InChIKey is BCLIZLIZTSDSGT-FWSVOTHISA-N. The full InChI is InChI=1S/C29H32F5NO3/c1-3-35-25(37)17-6-4-16(5-7-17)22-15-26(2)23(12-13-27(26,38)28(30,31)29(32,33)34)21-10-8-18-14-19(36)9-11-20(18)24(21)22/h4-7,14,21-23,38H,3,8-13,15H2,1-2H3,(H,35,37)/t21?,22-,23?,26+,27-/m1/s1.

What are the key properties of N-ethyl-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]benzamide?

N-ethyl-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]benzamide has a molecular weight of 537.57 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-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]benzamide is sourced from PubChem (CID 89438029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).