[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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate

C36H59N3O3 — CID 71107937

IUPAC[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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NCCC5CN=CN5)CCC4(C)C3CCC12C
InChIInChI=1S/C36H59N3O3/c1-24(2)7-6-8-25(3)30-11-12-31-29-10-9-26-21-28(15-18-35(26,4)32(29)16-19-36(30,31)5)42-34(41)14-13-33(40)38-20-17-27-22-37-23-39-27/h9,23-25,27-32H,6-8,10-22H2,1-5H3,(H,37,39)(H,38,40)
InChIKeyJHDRURAJINFCEI-UHFFFAOYSA-N
MW581.89 g/mol
LogP7.23
Rot. Bonds12

About [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate

[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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate (PubChem CID 71107937) has the molecular formula C36H59N3O3 and a molecular weight of 581.89 g/mol. Its IUPAC name is [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
PubChem CID71107937
Molecular FormulaC36H59N3O3
Molecular Weight581.89 g/mol
Exact Mass581.46
IUPAC Name[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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NCCC5CN=CN5)CCC4(C)C3CCC12C
InChIInChI=1S/C36H59N3O3/c1-24(2)7-6-8-25(3)30-11-12-31-29-10-9-26-21-28(15-18-35(26,4)32(29)16-19-36(30,31)5)42-34(41)14-13-33(40)38-20-17-27-22-37-23-39-27/h9,23-25,27-32H,6-8,10-22H2,1-5H3,(H,37,39)(H,38,40)
InChIKeyJHDRURAJINFCEI-UHFFFAOYSA-N
XLogP7.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

1-O-[(3S,8R,9R,10R,13R,14R,17S)-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] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-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]phenanthren-3-yl] butanedioate
CID 124897766
2-[[4-[[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]oxy]-4-oxobutanoyl]amino]acetic acid
CID 77465191
2-[[4-[[(3S,10R,13R)-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]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 10212015
4-[[(3S,10R,13R)-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]-4-oxobutanoic acid
CID 137392566
4-[[(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]oxy]-4-oxobutanoic acid
CID 154929912
4-[[(3S,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]oxy]-4-oxobutanoic acid
CID 57163942
[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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate
CID 172873144
[(3S,8R,9R,10R,13S,14R,17S)-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] butanoate
CID 124900192
[(3S,8R,9R,10R,13R,14R,17S)-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]phenanthren-3-yl] 3-bromopropanoate
CID 124837004
[(3S,8R,9R,10R,13R,14S,17S)-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] 3-bromopropanoate
CID 11944755
[(3R,8S,9R,10R,13S,14R,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]phenanthren-3-yl] butanoate
CID 11885796
[(3S,8R,9R,10R,13R,14R,17S)-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] butanoate
CID 7568387

Frequently Asked Questions

What is the IUPAC name of [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate?
The IUPAC name of [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate (CID 71107937) is [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate?
The canonical SMILES for [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NCCC5CN=CN5)CCC4(C)C3CCC12C.
What is the InChIKey of [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate?
The InChIKey is JHDRURAJINFCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N3O3/c1-24(2)7-6-8-25(3)30-11-12-31-29-10-9-26-21-28(15-18-35(26,4)32(29)16-19-36(30,31)5)42-34(41)14-13-33(40)38-20-17-27-22-37-23-39-27/h9,23-25,27-32H,6-8,10-22H2,1-5H3,(H,37,39)(H,38,40).
What are the key properties of [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate?
[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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate has a molecular weight of 581.89 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 71107937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).