N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide

C38H59NO3 — CID 70127287

IUPACN-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
SMILESCC(C)(C)c1ccc(CNC(=O)CCCCCCC[C@@H]2C[C@H]3CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1
InChIInChI=1S/C38H59NO3/c1-36(2,3)28-15-13-26(14-16-28)25-39-34(42)12-10-8-6-7-9-11-27-23-29-24-30(40)19-21-37(29,4)32-20-22-38(5)31(35(27)32)17-18-33(38)41/h13-16,27,29,31-33,35,41H,6-12,17-25H2,1-5H3,(H,39,42)/t27-,29+,31+,32+,33+,35+,37+,38+/m1/s1
InChIKeyBJQTVQMDFFKCFU-DLBREKBDSA-N
MW577.89 g/mol
LogP8.53
Rot. Bonds10

About N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide

N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide (PubChem CID 70127287) has the molecular formula C38H59NO3 and a molecular weight of 577.89 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
PubChem CID70127287
Molecular FormulaC38H59NO3
Molecular Weight577.89 g/mol
Exact Mass577.45
IUPAC NameN-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
SMILESCC(C)(C)c1ccc(CNC(=O)CCCCCCC[C@@H]2C[C@H]3CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1
InChIInChI=1S/C38H59NO3/c1-36(2,3)28-15-13-26(14-16-28)25-39-34(42)12-10-8-6-7-9-11-27-23-29-24-30(40)19-21-37(29,4)32-20-22-38(5)31(35(27)32)17-18-33(38)41/h13-16,27,29,31-33,35,41H,6-12,17-25H2,1-5H3,(H,39,42)/t27-,29+,31+,32+,33+,35+,37+,38+/m1/s1
InChIKeyBJQTVQMDFFKCFU-DLBREKBDSA-N
XLogP8.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide with MolForge

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
CID 70127289
8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-pentyloctanamide
CID 70129083
N-(2,2-diphenylethyl)-8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
CID 70127537
10-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]decanamide
CID 70126782
6-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]hexanoic acid
CID 70128209
methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate
CID 10116829
(5S,7R,8R,9S,10R,13R,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11868176
(5S,7S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-[(E)-prop-1-enyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146487959
(8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70127187
N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
CID 166678245
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide (CID 70127287) is N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide is CC(C)(C)c1ccc(CNC(=O)CCCCCCC[C@@H]2C[C@H]3CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide?
The InChIKey is BJQTVQMDFFKCFU-DLBREKBDSA-N. The full InChI is InChI=1S/C38H59NO3/c1-36(2,3)28-15-13-26(14-16-28)25-39-34(42)12-10-8-6-7-9-11-27-23-29-24-30(40)19-21-37(29,4)32-20-22-38(5)31(35(27)32)17-18-33(38)41/h13-16,27,29,31-33,35,41H,6-12,17-25H2,1-5H3,(H,39,42)/t27-,29+,31+,32+,33+,35+,37+,38+/m1/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide?
N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide has a molecular weight of 577.89 g/mol, XLogP of 8.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide is sourced from PubChem (CID 70127287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).