N-benzyl-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]-N-methylbenzamide

C35H36F5NO3 — CID 89438034

IUPACN-benzyl-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]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=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
InChIInChI=1S/C35H36F5NO3/c1-32-19-28(22-8-10-23(11-9-22)31(43)41(2)20-21-6-4-3-5-7-21)30-26-15-13-25(42)18-24(26)12-14-27(30)29(32)16-17-33(32,44)34(36,37)35(38,39)40/h3-11,18,27-29,44H,12-17,19-20H2,1-2H3/t27?,28-,29?,32+,33-/m1/s1
InChIKeyNOTZOXXTFXPGRZ-DLVIPENASA-N
MW613.67 g/mol
LogP7.79
Rot. Bonds5

About N-benzyl-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]-N-methylbenzamide

N-benzyl-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]-N-methylbenzamide (PubChem CID 89438034) has the molecular formula C35H36F5NO3 and a molecular weight of 613.67 g/mol. Its IUPAC name is N-benzyl-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]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-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]-N-methylbenzamide
PubChem CID89438034
Molecular FormulaC35H36F5NO3
Molecular Weight613.67 g/mol
Exact Mass613.26
IUPAC NameN-benzyl-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]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=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
InChIInChI=1S/C35H36F5NO3/c1-32-19-28(22-8-10-23(11-9-22)31(43)41(2)20-21-6-4-3-5-7-21)30-26-15-13-25(42)18-24(26)12-14-27(30)29(32)16-17-33(32,44)34(36,37)35(38,39)40/h3-11,18,27-29,44H,12-17,19-20H2,1-2H3/t27?,28-,29?,32+,33-/m1/s1
InChIKeyNOTZOXXTFXPGRZ-DLVIPENASA-N
XLogP7.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-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]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-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]-N-methylbenzamide?
The IUPAC name of N-benzyl-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]-N-methylbenzamide (CID 89438034) is N-benzyl-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]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-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]-N-methylbenzamide?
The canonical SMILES for N-benzyl-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]-N-methylbenzamide is CN(Cc1ccccc1)C(=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-benzyl-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]-N-methylbenzamide?
The InChIKey is NOTZOXXTFXPGRZ-DLVIPENASA-N. The full InChI is InChI=1S/C35H36F5NO3/c1-32-19-28(22-8-10-23(11-9-22)31(43)41(2)20-21-6-4-3-5-7-21)30-26-15-13-25(42)18-24(26)12-14-27(30)29(32)16-17-33(32,44)34(36,37)35(38,39)40/h3-11,18,27-29,44H,12-17,19-20H2,1-2H3/t27?,28-,29?,32+,33-/m1/s1.
What are the key properties of N-benzyl-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]-N-methylbenzamide?
N-benzyl-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]-N-methylbenzamide has a molecular weight of 613.67 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-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]-N-methylbenzamide is sourced from PubChem (CID 89438034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).