[1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium

C36H63N2O3+ — CID 87645835

IUPAC[1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(=O)NCCCC(C(=O)O)[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H62N2O3/c1-24(2)11-9-12-25(3)29-16-17-30-28-15-14-27-23-26(18-20-35(27,4)31(28)19-21-36(29,30)5)33(39)37-22-10-13-32(34(40)41)38(6,7)8/h14,24-26,28-32H,9-13,15-23H2,1-8H3,(H-,37,39,40,41)/p+1/t25-,26?,28?,29-,30?,31?,32?,35+,36-/m1/s1
InChIKeyLQZISPJSTYGHTF-QDFCRGEESA-O
MW571.91 g/mol
LogP7.70
Rot. Bonds12

About [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium

[1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium (PubChem CID 87645835) has the molecular formula C36H63N2O3+ and a molecular weight of 571.91 g/mol. Its IUPAC name is [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium
PubChem CID87645835
Molecular FormulaC36H63N2O3+
Molecular Weight571.91 g/mol
Exact Mass571.48
IUPAC Name[1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(=O)NCCCC(C(=O)O)[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H62N2O3/c1-24(2)11-9-12-25(3)29-16-17-30-28-15-14-27-23-26(18-20-35(27,4)31(28)19-21-36(29,30)5)33(39)37-22-10-13-32(34(40)41)38(6,7)8/h14,24-26,28-32H,9-13,15-23H2,1-8H3,(H-,37,39,40,41)/p+1/t25-,26?,28?,29-,30?,31?,32?,35+,36-/m1/s1
InChIKeyLQZISPJSTYGHTF-QDFCRGEESA-O
XLogP7.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.91
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium with MolForge

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Related Compounds

N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
CID 130461632
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 99572962
(10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
CID 66701898
1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen
CID 177001463
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174346079
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrogen peroxide
CID 21120254
2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 22843000
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
CID 58391301
2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid
CID 174284741
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 15493869
[(3S,8S,10R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 163918326
[(3R,10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 137452520

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium?
The IUPAC name of [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium (CID 87645835) is [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(=O)NCCCC(C(=O)O)[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium?
The InChIKey is LQZISPJSTYGHTF-QDFCRGEESA-O. The full InChI is InChI=1S/C36H62N2O3/c1-24(2)11-9-12-25(3)29-16-17-30-28-15-14-27-23-26(18-20-35(27,4)31(28)19-21-36(29,30)5)33(39)37-22-10-13-32(34(40)41)38(6,7)8/h14,24-26,28-32H,9-13,15-23H2,1-8H3,(H-,37,39,40,41)/p+1/t25-,26?,28?,29-,30?,31?,32?,35+,36-/m1/s1.
What are the key properties of [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium?
[1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium has a molecular weight of 571.91 g/mol, XLogP of 7.70, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]butyl]-trimethylazanium is sourced from PubChem (CID 87645835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).