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

C34H55N3O — CID 166881329

IUPACN-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide
SMILESCC(=O)NC1C[C@H]2C(C(N)CC3CCCCC32C)[C@@H]2CCC([C@H](C)CCCN(C)Cc3ccccc3)C12C
InChIInChI=1S/C34H55N3O/c1-23(12-11-19-37(5)22-25-13-7-6-8-14-25)27-16-17-28-32-29(21-31(34(27,28)4)36-24(2)38)33(3)18-10-9-15-26(33)20-30(32)35/h6-8,13-14,23,26-32H,9-12,15-22,35H2,1-5H3,(H,36,38)/t23-,26?,27?,28+,29+,30?,31?,32?,33?,34?/m1/s1
InChIKeyRYDANSAMZNJFFD-CFRWRSHYSA-N
MW521.83 g/mol
LogP6.64
Rot. Bonds8

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

N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide (PubChem CID 166881329) has the molecular formula C34H55N3O and a molecular weight of 521.83 g/mol. Its IUPAC name is N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide.

Molecular Properties

Compound NameN-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide
PubChem CID166881329
Molecular FormulaC34H55N3O
Molecular Weight521.83 g/mol
Exact Mass521.43
IUPAC NameN-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide
SMILESCC(=O)NC1C[C@H]2C(C(N)CC3CCCCC32C)[C@@H]2CCC([C@H](C)CCCN(C)Cc3ccccc3)C12C
InChIInChI=1S/C34H55N3O/c1-23(12-11-19-37(5)22-25-13-7-6-8-14-25)27-16-17-28-32-29(21-31(34(27,28)4)36-24(2)38)33(3)18-10-9-15-26(33)20-30(32)35/h6-8,13-14,23,26-32H,9-12,15-22,35H2,1-5H3,(H,36,38)/t23-,26?,27?,28+,29+,30?,31?,32?,33?,34?/m1/s1
InChIKeyRYDANSAMZNJFFD-CFRWRSHYSA-N
XLogP6.64
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-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] 3-aminopropanoate
CID 90448204
N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 42616869
(4R)-N-benzyl-N-methyl-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 11050420
(2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-7-[(2-amino-3-phenylpropanoyl)amino]-17-[(2R)-5-hydroxypentan-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]-3-phenylpropanamide
CID 126706852
(2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-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]-3-phenylpropanamide
CID 90448121
(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide
CID 132941302
(4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 91606838
benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate
CID 10865556
benzyl N-dodecyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate
CID 122644942
benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate
CID 157104464
(4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 149224619
methyl (4R)-4-[(5R,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134779335

Frequently Asked Questions

What is the IUPAC name of N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide?
The IUPAC name of N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide (CID 166881329) is N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide.
What is the SMILES notation for N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide?
The canonical SMILES for N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide is CC(=O)NC1C[C@H]2C(C(N)CC3CCCCC32C)[C@@H]2CCC([C@H](C)CCCN(C)Cc3ccccc3)C12C.
What is the InChIKey of N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide?
The InChIKey is RYDANSAMZNJFFD-CFRWRSHYSA-N. The full InChI is InChI=1S/C34H55N3O/c1-23(12-11-19-37(5)22-25-13-7-6-8-14-25)27-16-17-28-32-29(21-31(34(27,28)4)36-24(2)38)33(3)18-10-9-15-26(33)20-30(32)35/h6-8,13-14,23,26-32H,9-12,15-22,35H2,1-5H3,(H,36,38)/t23-,26?,27?,28+,29+,30?,31?,32?,33?,34?/m1/s1.
What are the key properties of N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide?
N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide has a molecular weight of 521.83 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,9S,14S)-7-amino-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]acetamide is sourced from PubChem (CID 166881329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).