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

C41H57NO3 — CID 70127537

IUPACN-(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
SMILESC[C@]12CCC(=O)CC1CC(CCCCCCCC(=O)NCC(c1ccccc1)c1ccccc1)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C41H57NO3/c1-40-24-22-33(43)27-32(40)26-31(39-35-20-21-37(44)41(35,2)25-23-36(39)40)18-8-4-3-5-13-19-38(45)42-28-34(29-14-9-6-10-15-29)30-16-11-7-12-17-30/h6-7,9-12,14-17,31-32,34-37,39,44H,3-5,8,13,18-28H2,1-2H3,(H,42,45)/t31?,32?,35-,36+,37?,39-,40-,41-/m0/s1
InChIKeyVELLLJLMPYXHJG-WTTUODCUSA-N
MW611.91 g/mol
LogP8.86
Rot. Bonds12

About 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

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 (PubChem CID 70127537) has the molecular formula C41H57NO3 and a molecular weight of 611.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID70127537
Molecular FormulaC41H57NO3
Molecular Weight611.91 g/mol
Exact Mass611.43
IUPAC NameN-(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
SMILESC[C@]12CCC(=O)CC1CC(CCCCCCCC(=O)NCC(c1ccccc1)c1ccccc1)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C41H57NO3/c1-40-24-22-33(43)27-32(40)26-31(39-35-20-21-37(44)41(35,2)25-23-36(39)40)18-8-4-3-5-13-19-38(45)42-28-34(29-14-9-6-10-15-29)30-16-11-7-12-17-30/h6-7,9-12,14-17,31-32,34-37,39,44H,3-5,8,13,18-28H2,1-2H3,(H,42,45)/t31?,32?,35-,36+,37?,39-,40-,41-/m0/s1
InChIKeyVELLLJLMPYXHJG-WTTUODCUSA-N
XLogP8.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.91
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(2-hydroxyethyl)octanamide
CID 70128904
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
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-[(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
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
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,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
(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
(4R)-N-(2,2-diphenylethyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155554738
ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol
CID 142045760
2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]heptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 170074102
(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;phenyl acetate
CID 66990287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC(=O)CC1CC(CCCCCCCC(=O)NCC(c1ccccc1)c1ccccc1)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is VELLLJLMPYXHJG-WTTUODCUSA-N. The full InChI is InChI=1S/C41H57NO3/c1-40-24-22-33(43)27-32(40)26-31(39-35-20-21-37(44)41(35,2)25-23-36(39)40)18-8-4-3-5-13-19-38(45)42-28-34(29-14-9-6-10-15-29)30-16-11-7-12-17-30/h6-7,9-12,14-17,31-32,34-37,39,44H,3-5,8,13,18-28H2,1-2H3,(H,42,45)/t31?,32?,35-,36+,37?,39-,40-,41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 611.91 g/mol, XLogP of 8.86, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70127537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).