N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide

C28H41NO2 — CID 146628203

IUPACN-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H41NO2/c1-18(29-26(30)19-7-5-4-6-8-19)24-11-12-25-23-10-9-20-17-27(2,31)15-13-21(20)22(23)14-16-28(24,25)3/h4-8,18,20-25,31H,9-17H2,1-3H3,(H,29,30)/t18-,20-,21+,22-,23-,24-,25+,27-,28-/m1/s1
InChIKeyBYMVJHHHOZJWIH-BDDNRKASSA-N
MW423.64 g/mol
LogP5.82
Rot. Bonds3

About N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide

N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide (PubChem CID 146628203) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide
PubChem CID146628203
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC NameN-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H41NO2/c1-18(29-26(30)19-7-5-4-6-8-19)24-11-12-25-23-10-9-20-17-27(2,31)15-13-21(20)22(23)14-16-28(24,25)3/h4-8,18,20-25,31H,9-17H2,1-3H3,(H,29,30)/t18-,20-,21+,22-,23-,24-,25+,27-,28-/m1/s1
InChIKeyBYMVJHHHOZJWIH-BDDNRKASSA-N
XLogP5.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide?
The IUPAC name of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide (CID 146628203) is N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide?
The canonical SMILES for N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide?
The InChIKey is BYMVJHHHOZJWIH-BDDNRKASSA-N. The full InChI is InChI=1S/C28H41NO2/c1-18(29-26(30)19-7-5-4-6-8-19)24-11-12-25-23-10-9-20-17-27(2,31)15-13-21(20)22(23)14-16-28(24,25)3/h4-8,18,20-25,31H,9-17H2,1-3H3,(H,29,30)/t18-,20-,21+,22-,23-,24-,25+,27-,28-/m1/s1.
What are the key properties of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide?
N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide has a molecular weight of 423.64 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide is sourced from PubChem (CID 146628203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).