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-methyl-N-(2-phenylethyl)benzamide

C36H38F5NO3 — CID 89438114

IUPAC4-[(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-methyl-N-(2-phenylethyl)benzamide
SMILESCN(CCc1ccccc1)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/C36H38F5NO3/c1-33-21-29(23-8-10-24(11-9-23)32(44)42(2)19-17-22-6-4-3-5-7-22)31-27-15-13-26(43)20-25(27)12-14-28(31)30(33)16-18-34(33,45)35(37,38)36(39,40)41/h3-11,20,28-30,45H,12-19,21H2,1-2H3/t28?,29-,30?,33+,34-/m1/s1
InChIKeyAKNRJDSWVIWVLO-BCGXQBORSA-N
MW627.69 g/mol
LogP7.83
Rot. Bonds6

About 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-methyl-N-(2-phenylethyl)benzamide

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-methyl-N-(2-phenylethyl)benzamide (PubChem CID 89438114) has the molecular formula C36H38F5NO3 and a molecular weight of 627.69 g/mol. Its IUPAC name is 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-methyl-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(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-methyl-N-(2-phenylethyl)benzamide
PubChem CID89438114
Molecular FormulaC36H38F5NO3
Molecular Weight627.69 g/mol
Exact Mass627.28
IUPAC Name4-[(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-methyl-N-(2-phenylethyl)benzamide
SMILESCN(CCc1ccccc1)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/C36H38F5NO3/c1-33-21-29(23-8-10-24(11-9-23)32(44)42(2)19-17-22-6-4-3-5-7-22)31-27-15-13-26(43)20-25(27)12-14-28(31)30(33)16-18-34(33,45)35(37,38)36(39,40)41/h3-11,20,28-30,45H,12-19,21H2,1-2H3/t28?,29-,30?,33+,34-/m1/s1
InChIKeyAKNRJDSWVIWVLO-BCGXQBORSA-N
XLogP7.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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-methyl-N-(2-phenylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methyl-N-(2-phenylethyl)benzamide?
The IUPAC name of 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-methyl-N-(2-phenylethyl)benzamide (CID 89438114) is 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-methyl-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 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-methyl-N-(2-phenylethyl)benzamide?
The canonical SMILES for 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-methyl-N-(2-phenylethyl)benzamide is CN(CCc1ccccc1)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 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-methyl-N-(2-phenylethyl)benzamide?
The InChIKey is AKNRJDSWVIWVLO-BCGXQBORSA-N. The full InChI is InChI=1S/C36H38F5NO3/c1-33-21-29(23-8-10-24(11-9-23)32(44)42(2)19-17-22-6-4-3-5-7-22)31-27-15-13-26(43)20-25(27)12-14-28(31)30(33)16-18-34(33,45)35(37,38)36(39,40)41/h3-11,20,28-30,45H,12-19,21H2,1-2H3/t28?,29-,30?,33+,34-/m1/s1.
What are the key properties of 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-methyl-N-(2-phenylethyl)benzamide?
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-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 627.69 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 89438114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).