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

C34H54N2O — CID 70210533

IUPAC4-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(NC(=O)c5ccc(N)cc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H54N2O/c1-22(2)8-6-9-23(3)28-18-19-29-27-17-14-25-10-7-11-31(34(25,5)30(27)20-21-33(28,29)4)36-32(37)24-12-15-26(35)16-13-24/h12-13,15-16,22-23,25,27-31H,6-11,14,17-21,35H2,1-5H3,(H,36,37)/t23-,25?,27+,28-,29+,30+,31?,33-,34+/m1/s1
InChIKeyDBGCXZVRJUHWAT-YKRHZDTKSA-N
MW506.82 g/mol
LogP8.49
Rot. Bonds7

About 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

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 (PubChem CID 70210533) has the molecular formula C34H54N2O and a molecular weight of 506.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID70210533
Molecular FormulaC34H54N2O
Molecular Weight506.82 g/mol
Exact Mass506.42
IUPAC Name4-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(NC(=O)c5ccc(N)cc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H54N2O/c1-22(2)8-6-9-23(3)28-18-19-29-27-17-14-25-10-7-11-31(34(25,5)30(27)20-21-33(28,29)4)36-32(37)24-12-15-26(35)16-13-24/h12-13,15-16,22-23,25,27-31H,6-11,14,17-21,35H2,1-5H3,(H,36,37)/t23-,25?,27+,28-,29+,30+,31?,33-,34+/m1/s1
InChIKeyDBGCXZVRJUHWAT-YKRHZDTKSA-N
XLogP8.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[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]phenanthren-3-yl] 4-aminobenzoate
CID 168664953
(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
benzene-1,3-diamine;(8R,9S,10S,13R,14S,17R)-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 174693446
[(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
4-amino-N-[(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]-2-hydroxybenzamide;hydrochloride
CID 70251540
[(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
(5S,8R,9S,10S,13R,14R,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]phenanthrene
CID 91873736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(NC(=O)c5ccc(N)cc5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is DBGCXZVRJUHWAT-YKRHZDTKSA-N. The full InChI is InChI=1S/C34H54N2O/c1-22(2)8-6-9-23(3)28-18-19-29-27-17-14-25-10-7-11-31(34(25,5)30(27)20-21-33(28,29)4)36-32(37)24-12-15-26(35)16-13-24/h12-13,15-16,22-23,25,27-31H,6-11,14,17-21,35H2,1-5H3,(H,36,37)/t23-,25?,27+,28-,29+,30+,31?,33-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.82 g/mol, XLogP of 8.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70210533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).