5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane

C38H65N3O4 — CID 142559646

IUPAC5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane
SMILESC.C#CCC(NC(=O)/C=C/CCCC1CCC2C3C(O)C(O)C4CCCCC4(C)C3CCC12C)NC(=O)C(C)CC(C)(C)CN
InChIInChI=1S/C37H61N3O4.CH4/c1-7-13-29(40-34(44)24(2)22-35(3,4)23-38)39-30(41)16-10-8-9-14-25-17-18-26-31-27(19-21-36(25,26)5)37(6)20-12-11-15-28(37)32(42)33(31)43;/h1,10,16,24-29,31-33,42-43H,8-9,11-15,17-23,38H2,2-6H3,(H,39,41)(H,40,44);1H4/b16-10+;
InChIKeyCXQHRPRWTOCPJO-QFHYWFJHSA-N
MW627.96 g/mol
LogP5.93
Rot. Bonds12

About 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane

5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane (PubChem CID 142559646) has the molecular formula C38H65N3O4 and a molecular weight of 627.96 g/mol. Its IUPAC name is 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane.

Molecular Properties

Compound Name5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane
PubChem CID142559646
Molecular FormulaC38H65N3O4
Molecular Weight627.96 g/mol
Exact Mass627.50
IUPAC Name5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane
SMILESC.C#CCC(NC(=O)/C=C/CCCC1CCC2C3C(O)C(O)C4CCCCC4(C)C3CCC12C)NC(=O)C(C)CC(C)(C)CN
InChIInChI=1S/C37H61N3O4.CH4/c1-7-13-29(40-34(44)24(2)22-35(3,4)23-38)39-30(41)16-10-8-9-14-25-17-18-26-31-27(19-21-36(25,26)5)37(6)20-12-11-15-28(37)32(42)33(31)43;/h1,10,16,24-29,31-33,42-43H,8-9,11-15,17-23,38H2,2-6H3,(H,39,41)(H,40,44);1H4/b16-10+;
InChIKeyCXQHRPRWTOCPJO-QFHYWFJHSA-N
XLogP5.93
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.96
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane with MolForge

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Related Compounds

(E)-N-(aminomethyl)-6-(6,7-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)hex-2-enamide;methane
CID 142559626
N-[1-[[(E)-6-(7-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)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine
CID 142559631
4-(6,7-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)butanoic acid
CID 144848710
4-[(6R,7R,9S)-6,7-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]butanoic acid
CID 142492674
(E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide
CID 142559611
N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane
CID 142559671
4-(7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
CID 169174923
(E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide
CID 142559730
4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145364623
4-(6-ethyl-7-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)butanoic acid
CID 155133409
4-(6-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal
CID 145364643
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]propyl N-cyclohexylcarbamate
CID 146221151

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane?
The IUPAC name of 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane (CID 142559646) is 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane.
What is the SMILES notation for 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane?
The canonical SMILES for 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane is C.C#CCC(NC(=O)/C=C/CCCC1CCC2C3C(O)C(O)C4CCCCC4(C)C3CCC12C)NC(=O)C(C)CC(C)(C)CN.
What is the InChIKey of 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane?
The InChIKey is CXQHRPRWTOCPJO-QFHYWFJHSA-N. The full InChI is InChI=1S/C37H61N3O4.CH4/c1-7-13-29(40-34(44)24(2)22-35(3,4)23-38)39-30(41)16-10-8-9-14-25-17-18-26-31-27(19-21-36(25,26)5)37(6)20-12-11-15-28(37)32(42)33(31)43;/h1,10,16,24-29,31-33,42-43H,8-9,11-15,17-23,38H2,2-6H3,(H,39,41)(H,40,44);1H4/b16-10+;.
What are the key properties of 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane?
5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane has a molecular weight of 627.96 g/mol, XLogP of 5.93, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[[(E)-6-(6,7-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)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane is sourced from PubChem (CID 142559646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).