N-[[(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]methyl]-N-methylbenzamide

C28H41NO2 — CID 146628344

IUPACN-[[(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]methyl]-N-methylbenzamide
SMILESCN(C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)C(=O)c1ccccc1
InChIInChI=1S/C28H41NO2/c1-27(31)15-13-22-20(17-27)9-11-24-23(22)14-16-28(2)21(10-12-25(24)28)18-29(3)26(30)19-7-5-4-6-8-19/h4-8,20-25,31H,9-18H2,1-3H3/t20-,21-,22+,23-,24-,25+,27-,28-/m1/s1
InChIKeyPWCKCAHQIPHVQE-QWXNSFRPSA-N
MW423.64 g/mol
LogP5.78
Rot. Bonds3

About N-[[(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]methyl]-N-methylbenzamide

N-[[(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]methyl]-N-methylbenzamide (PubChem CID 146628344) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is N-[[(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]methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[[(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]methyl]-N-methylbenzamide
PubChem CID146628344
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC NameN-[[(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]methyl]-N-methylbenzamide
SMILESCN(C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)C(=O)c1ccccc1
InChIInChI=1S/C28H41NO2/c1-27(31)15-13-22-20(17-27)9-11-24-23(22)14-16-28(2)21(10-12-25(24)28)18-29(3)26(30)19-7-5-4-6-8-19/h4-8,20-25,31H,9-18H2,1-3H3/t20-,21-,22+,23-,24-,25+,27-,28-/m1/s1
InChIKeyPWCKCAHQIPHVQE-QWXNSFRPSA-N
XLogP5.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[(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]methyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(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]methyl]-N-methylbenzamide?
The IUPAC name of N-[[(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]methyl]-N-methylbenzamide (CID 146628344) is N-[[(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]methyl]-N-methylbenzamide.
What is the SMILES notation for N-[[(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]methyl]-N-methylbenzamide?
The canonical SMILES for N-[[(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]methyl]-N-methylbenzamide is CN(C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)C(=O)c1ccccc1.
What is the InChIKey of N-[[(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]methyl]-N-methylbenzamide?
The InChIKey is PWCKCAHQIPHVQE-QWXNSFRPSA-N. The full InChI is InChI=1S/C28H41NO2/c1-27(31)15-13-22-20(17-27)9-11-24-23(22)14-16-28(2)21(10-12-25(24)28)18-29(3)26(30)19-7-5-4-6-8-19/h4-8,20-25,31H,9-18H2,1-3H3/t20-,21-,22+,23-,24-,25+,27-,28-/m1/s1.
What are the key properties of N-[[(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]methyl]-N-methylbenzamide?
N-[[(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]methyl]-N-methylbenzamide has a molecular weight of 423.64 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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]methyl]-N-methylbenzamide is sourced from PubChem (CID 146628344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).