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

C36H48N2O3 — CID 91703872

IUPACN-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide
SMILESC[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12CNC(=O)c1ccccc1
InChIInChI=1S/C36H48N2O3/c1-24(39)30-16-17-32-29-15-14-27-22-28(38(3)34(41)26-12-8-5-9-13-26)18-20-35(27,2)31(29)19-21-36(30,32)23-37-33(40)25-10-6-4-7-11-25/h4-13,24,27-32,39H,14-23H2,1-3H3,(H,37,40)/t24-,27-,28-,29+,30+,31-,32-,35-,36-/m0/s1
InChIKeyAFKHDLGTXHMTHX-YUCPBDFQSA-N
MW556.79 g/mol
LogP6.58
Rot. Bonds6

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

N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide (PubChem CID 91703872) has the molecular formula C36H48N2O3 and a molecular weight of 556.79 g/mol. Its IUPAC name is N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide
PubChem CID91703872
Molecular FormulaC36H48N2O3
Molecular Weight556.79 g/mol
Exact Mass556.37
IUPAC NameN-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide
SMILESC[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12CNC(=O)c1ccccc1
InChIInChI=1S/C36H48N2O3/c1-24(39)30-16-17-32-29-15-14-27-22-28(38(3)34(41)26-12-8-5-9-13-26)18-20-35(27,2)31(29)19-21-36(30,32)23-37-33(40)25-10-6-4-7-11-25/h4-13,24,27-32,39H,14-23H2,1-3H3,(H,37,40)/t24-,27-,28-,29+,30+,31-,32-,35-,36-/m0/s1
InChIKeyAFKHDLGTXHMTHX-YUCPBDFQSA-N
XLogP6.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
CID 162934404
N-[(3S,5R,8R,9S,10S,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
CID 162934405
(1S)-1-[(3S,5S,10S,13S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 58592184
N-[(3R,4S,5R,8S,9R,10R,13S,14R,17S)-17-[(1R)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide
CID 163015560
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-N-(3-phenylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 10457807
1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 22213858
[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124899816
[(3R,4R,5S,8S,9R,10R,13S,14S,17R)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162932143
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
N-[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-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 135214758
N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide
CID 71497044
3-acetyl-N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 71497600

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide?
The IUPAC name of N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide (CID 91703872) is N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide is C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12CNC(=O)c1ccccc1.
What is the InChIKey of N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide?
The InChIKey is AFKHDLGTXHMTHX-YUCPBDFQSA-N. The full InChI is InChI=1S/C36H48N2O3/c1-24(39)30-16-17-32-29-15-14-27-22-28(38(3)34(41)26-12-8-5-9-13-26)18-20-35(27,2)31(29)19-21-36(30,32)23-37-33(40)25-10-6-4-7-11-25/h4-13,24,27-32,39H,14-23H2,1-3H3,(H,37,40)/t24-,27-,28-,29+,30+,31-,32-,35-,36-/m0/s1.
What are the key properties of N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide?
N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide has a molecular weight of 556.79 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl]benzamide is sourced from PubChem (CID 91703872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).