4-(aminomethyl)-N-[(8S,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-1-yl]benzamide

C35H56N2O — CID 70251496

IUPAC4-(aminomethyl)-N-[(8S,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-1-yl]benzamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(NC(=O)c5ccc(CN)cc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H56N2O/c1-23(2)8-6-9-24(3)29-18-19-30-28-17-16-27-10-7-11-32(35(27,5)31(28)20-21-34(29,30)4)37-33(38)26-14-12-25(22-36)13-15-26/h12-15,23-24,27-32H,6-11,16-22,36H2,1-5H3,(H,37,38)/t24-,27?,28+,29-,30+,31+,32?,34-,35+/m1/s1
InChIKeyICQDPCLXGOYWIG-JLYLESADSA-N
MW520.85 g/mol
LogP8.36
Rot. Bonds8

About 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide

4-(aminomethyl)-N-[(8S,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-1-yl]benzamide (PubChem CID 70251496) has the molecular formula C35H56N2O and a molecular weight of 520.85 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(8S,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-1-yl]benzamide
PubChem CID70251496
Molecular FormulaC35H56N2O
Molecular Weight520.85 g/mol
Exact Mass520.44
IUPAC Name4-(aminomethyl)-N-[(8S,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-1-yl]benzamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(NC(=O)c5ccc(CN)cc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H56N2O/c1-23(2)8-6-9-24(3)29-18-19-30-28-17-16-27-10-7-11-32(35(27,5)31(28)20-21-34(29,30)4)37-33(38)26-14-12-25(22-36)13-15-26/h12-15,23-24,27-32H,6-11,16-22,36H2,1-5H3,(H,37,38)/t24-,27?,28+,29-,30+,31+,32?,34-,35+/m1/s1
InChIKeyICQDPCLXGOYWIG-JLYLESADSA-N
XLogP8.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[(8S,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-1-yl]benzamide
CID 70210533
tert-butyl N-[4-[[(8S,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-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate
CID 70211431
(8S,9S,10S,13R,14S,17R)-1-bromo-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 56985526
(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1-carboxylic acid
CID 141013147
(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine
CID 57097447
benzyl N-[[4-[[(3R,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]carbamoyl]phenyl]methyl]carbamate
CID 70210845
[(8S,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-1-yl] dihydrogen phosphate
CID 56978392
(5R,8R,9S,10S,13R,14S,17S)-1-[[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 141037527
[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate
CID 141054307
[(8S,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-1-yl] 3,5-dinitrobenzoate
CID 123158374
(8S,9S,10S,13R,14S,17R)-1-ethoxy-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 69167109
[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] prop-2-enoate
CID 141143266

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide (CID 70251496) is 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(NC(=O)c5ccc(CN)cc5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide?
The InChIKey is ICQDPCLXGOYWIG-JLYLESADSA-N. The full InChI is InChI=1S/C35H56N2O/c1-23(2)8-6-9-24(3)29-18-19-30-28-17-16-27-10-7-11-32(35(27,5)31(28)20-21-34(29,30)4)37-33(38)26-14-12-25(22-36)13-15-26/h12-15,23-24,27-32H,6-11,16-22,36H2,1-5H3,(H,37,38)/t24-,27?,28+,29-,30+,31+,32?,34-,35+/m1/s1.
What are the key properties of 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide?
4-(aminomethyl)-N-[(8S,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-1-yl]benzamide has a molecular weight of 520.85 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(8S,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-1-yl]benzamide is sourced from PubChem (CID 70251496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).