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

C32H55NO — CID 135218585

IUPACN-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C32H55NO/c1-8-30(34)33(7)21-24-16-18-31(5)25(20-24)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)32(28,6)19-17-29(26)31/h8,22-29H,1,9-21H2,2-7H3/t23-,24+,25+,26+,27?,28+,29+,31+,32-/m1/s1
InChIKeyWHDCXUXLWJMEOA-FOPJSIHQSA-N
MW469.80 g/mol
LogP8.37
Rot. Bonds8

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

N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide (PubChem CID 135218585) has the molecular formula C32H55NO and a molecular weight of 469.80 g/mol. Its IUPAC name is N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide
PubChem CID135218585
Molecular FormulaC32H55NO
Molecular Weight469.80 g/mol
Exact Mass469.43
IUPAC NameN-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C32H55NO/c1-8-30(34)33(7)21-24-16-18-31(5)25(20-24)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)32(28,6)19-17-29(26)31/h8,22-29H,1,9-21H2,2-7H3/t23-,24+,25+,26+,27?,28+,29+,31+,32-/m1/s1
InChIKeyWHDCXUXLWJMEOA-FOPJSIHQSA-N
XLogP8.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.80
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

N-[(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylprop-2-enamide
CID 134245031
N-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylprop-2-enamide
CID 135214748
2-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 169094185
(3S,5S,8R,14S)-3-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59180767
(3S,8R,10S,13R)-3-[(E)-6-[(3S,8R,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hex-3-enyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11969942
methyl (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 141268287
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
(3R,5S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 2780732
(3S,10S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 71090883

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide (CID 135218585) is N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1.
What is the InChIKey of N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide?
The InChIKey is WHDCXUXLWJMEOA-FOPJSIHQSA-N. The full InChI is InChI=1S/C32H55NO/c1-8-30(34)33(7)21-24-16-18-31(5)25(20-24)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)32(28,6)19-17-29(26)31/h8,22-29H,1,9-21H2,2-7H3/t23-,24+,25+,26+,27?,28+,29+,31+,32-/m1/s1.
What are the key properties of N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide?
N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 469.80 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 135218585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).