5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C36H65NO2 — CID 142283081

IUPAC5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(C=O)CCCN(C)CC.COC1CCC2(C)C(CCC3C4CCC(CCCCC(C)C)C4(C)CCC32)C1
InChIInChI=1S/C27H48O.C9H17NO/c1-19(2)8-6-7-9-20-11-13-24-23-12-10-21-18-22(28-5)14-16-27(21,4)25(23)15-17-26(20,24)3;1-4-10(3)7-5-6-9(2)8-11/h19-25H,6-18H2,1-5H3;8H,2,4-7H2,1,3H3
InChIKeyUZUOCMVKJLRBGV-UHFFFAOYSA-N
MW543.92 g/mol
LogP9.35
Rot. Bonds12

About 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 142283081) has the molecular formula C36H65NO2 and a molecular weight of 543.92 g/mol. Its IUPAC name is 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID142283081
Molecular FormulaC36H65NO2
Molecular Weight543.92 g/mol
Exact Mass543.50
IUPAC Name5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(C=O)CCCN(C)CC.COC1CCC2(C)C(CCC3C4CCC(CCCCC(C)C)C4(C)CCC32)C1
InChIInChI=1S/C27H48O.C9H17NO/c1-19(2)8-6-7-9-20-11-13-24-23-12-10-21-18-22(28-5)14-16-27(21,4)25(23)15-17-26(20,24)3;1-4-10(3)7-5-6-9(2)8-11/h19-25H,6-18H2,1-5H3;8H,2,4-7H2,1,3H3
InChIKeyUZUOCMVKJLRBGV-UHFFFAOYSA-N
XLogP9.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.92
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
CID 171642880
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-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 129265240
(8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54333184
butane;10,13-dimethyl-17-(4-methylpentyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429430
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 170743189
3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol
CID 142007515
formamido (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-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 155211751
4-[(10S,13R,17S)-3-(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]-N,N-dipentylbutanamide
CID 155176787
4-[(3R,10S,13R,17R)-3-methoxy-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-octadecylpentanamide
CID 140945390
[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99571272
3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 142283081) is 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=C(C=O)CCCN(C)CC.COC1CCC2(C)C(CCC3C4CCC(CCCCC(C)C)C4(C)CCC32)C1.
What is the InChIKey of 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is UZUOCMVKJLRBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O.C9H17NO/c1-19(2)8-6-7-9-20-11-13-24-23-12-10-21-18-22(28-5)14-16-27(21,4)25(23)15-17-26(20,24)3;1-4-10(3)7-5-6-9(2)8-11/h19-25H,6-18H2,1-5H3;8H,2,4-7H2,1,3H3.
What are the key properties of 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 543.92 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(methyl)amino]-2-methylidenepentanal;3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 142283081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).