methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C49H89NO4 — CID 170790699

IUPACmethyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.CCCC(=O)CCCCCN(CCCCO)CCCCCCC(=O)OC
InChIInChI=1S/C28H48.C21H41NO4/c1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6;1-3-13-20(24)14-7-6-10-17-22(18-11-12-19-23)16-9-5-4-8-15-21(25)26-2/h10,19-21,23-26H,7-9,11-18H2,1-6H3;23H,3-19H2,1-2H3
InChIKeyARLSWZUYPYNVRA-UHFFFAOYSA-N
MW756.25 g/mol
LogP12.78
Rot. Bonds24

About methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 170790699) has the molecular formula C49H89NO4 and a molecular weight of 756.25 g/mol. Its IUPAC name is methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Namemethyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID170790699
Molecular FormulaC49H89NO4
Molecular Weight756.25 g/mol
Exact Mass755.68
IUPAC Namemethyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.CCCC(=O)CCCCCN(CCCCO)CCCCCCC(=O)OC
InChIInChI=1S/C28H48.C21H41NO4/c1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6;1-3-13-20(24)14-7-6-10-17-22(18-11-12-19-23)16-9-5-4-8-15-21(25)26-2/h10,19-21,23-26H,7-9,11-18H2,1-6H3;23H,3-19H2,1-2H3
InChIKeyARLSWZUYPYNVRA-UHFFFAOYSA-N
XLogP12.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.25
LogP ≤ 512.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

methyl 7-[[6-[[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]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170790562
heptadecan-9-yl 7-[[6-[[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]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170790542
[(3R,8S,9R,10R,13R,14R,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] 18-hydroxyoctadecanoate
CID 125121464
[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] 6-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate
CID 177220096
[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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate
CID 177220062
[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] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate
CID 177220045
hexyl 7-[[6-[[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]-6-sulfanylidenehexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170790500
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
ethane;molecular hydrogen;(8S,10R,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028676
(3S,8R,14S)-3,10,13-trimethyl-17-[(2R)-17-methyloctadecan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90814634
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 170790699) is methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.CCCC(=O)CCCCCN(CCCCO)CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is ARLSWZUYPYNVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48.C21H41NO4/c1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6;1-3-13-20(24)14-7-6-10-17-22(18-11-12-19-23)16-9-5-4-8-15-21(25)26-2/h10,19-21,23-26H,7-9,11-18H2,1-6H3;23H,3-19H2,1-2H3.
What are the key properties of methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 756.25 g/mol, XLogP of 12.78, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-hydroxybutyl(6-oxononyl)amino]heptanoate;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 170790699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).