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]-N-[(4-methoxyphenyl)methyl]benzamide

C35H36F5NO4 — CID 88918149

IUPAC4-[(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]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc([C@H]3CC4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C35H36F5NO4/c1-32-18-28(21-5-7-22(8-6-21)31(43)41-19-20-3-11-25(45-2)12-4-20)30-26-14-10-24(42)17-23(26)9-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h3-8,11-12,17,27-29,44H,9-10,13-16,18-19H2,1-2H3,(H,41,43)/t27?,28-,29+,32?,33+/m1/s1
InChIKeyOUZYREWAILLIIM-RIZGAMTQSA-N
MW629.67 g/mol
LogP7.45
Rot. Bonds6

About 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]-N-[(4-methoxyphenyl)methyl]benzamide

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]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 88918149) has the molecular formula C35H36F5NO4 and a molecular weight of 629.67 g/mol. Its IUPAC name is 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]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(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]-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID88918149
Molecular FormulaC35H36F5NO4
Molecular Weight629.67 g/mol
Exact Mass629.26
IUPAC Name4-[(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]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc([C@H]3CC4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C35H36F5NO4/c1-32-18-28(21-5-7-22(8-6-21)31(43)41-19-20-3-11-25(45-2)12-4-20)30-26-14-10-24(42)17-23(26)9-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h3-8,11-12,17,27-29,44H,9-10,13-16,18-19H2,1-2H3,(H,41,43)/t27?,28-,29+,32?,33+/m1/s1
InChIKeyOUZYREWAILLIIM-RIZGAMTQSA-N
XLogP7.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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]-N-[(4-methoxyphenyl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 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]-N-[(4-methoxyphenyl)methyl]benzamide (CID 88918149) is 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]-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 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]-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 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]-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc([C@H]3CC4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of 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]-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is OUZYREWAILLIIM-RIZGAMTQSA-N. The full InChI is InChI=1S/C35H36F5NO4/c1-32-18-28(21-5-7-22(8-6-21)31(43)41-19-20-3-11-25(45-2)12-4-20)30-26-14-10-24(42)17-23(26)9-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h3-8,11-12,17,27-29,44H,9-10,13-16,18-19H2,1-2H3,(H,41,43)/t27?,28-,29+,32?,33+/m1/s1.
What are the key properties of 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]-N-[(4-methoxyphenyl)methyl]benzamide?
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]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 629.67 g/mol, XLogP of 7.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 88918149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).