[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate

C60H112N2O3 — CID 177220120

IUPAC[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1)CCCN(CC)CC
InChIInChI=1S/C60H112N2O3/c1-10-14-15-16-17-18-19-20-21-22-23-24-25-27-31-52(63)47-62(45-30-44-61(12-3)13-4)43-29-26-28-32-58(64)65-53-39-41-59(8)51(46-53)35-36-54-56-38-37-55(60(56,9)42-40-57(54)59)49(7)33-34-50(11-2)48(5)6/h35,48-50,52-57,63H,10-34,36-47H2,1-9H3
InChIKeyWIXJHVSIUFRUPP-UHFFFAOYSA-N
MW909.57 g/mol
LogP16.40
Rot. Bonds36

About [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate

[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate (PubChem CID 177220120) has the molecular formula C60H112N2O3 and a molecular weight of 909.57 g/mol. Its IUPAC name is [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate.

Molecular Properties

Compound Name[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate
PubChem CID177220120
Molecular FormulaC60H112N2O3
Molecular Weight909.57 g/mol
Exact Mass908.87
IUPAC Name[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1)CCCN(CC)CC
InChIInChI=1S/C60H112N2O3/c1-10-14-15-16-17-18-19-20-21-22-23-24-25-27-31-52(63)47-62(45-30-44-61(12-3)13-4)43-29-26-28-32-58(64)65-53-39-41-59(8)51(46-53)35-36-54-56-38-37-55(60(56,9)42-40-57(54)59)49(7)33-34-50(11-2)48(5)6/h35,48-50,52-57,63H,10-34,36-47H2,1-9H3
InChIKeyWIXJHVSIUFRUPP-UHFFFAOYSA-N
XLogP16.40
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.57
LogP ≤ 516.40
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 [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetracosanoate
CID 14486670
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tricosanoate
CID 14486668
[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 162846947
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate
CID 177220080
[(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] 12-hydroxyoctadecanoate
CID 21028945
(10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate
CID 20683400
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
CID 86289416
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis(3-aminobutyl)amino]-5-oxopentanoate;dihydrochloride
CID 169146482
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 132573923
[(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] nonanoate
CID 54423496
[(3R,8S,9S,10S,13S,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] hexanoate
CID 56846365
[(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] nonadecanoate
CID 14274981

Frequently Asked Questions

What is the IUPAC name of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate?
The IUPAC name of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate (CID 177220120) is [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate.
What is the SMILES notation for [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate?
The canonical SMILES for [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate is CCCCCCCCCCCCCCCCC(O)CN(CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1)CCCN(CC)CC.
What is the InChIKey of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate?
The InChIKey is WIXJHVSIUFRUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H112N2O3/c1-10-14-15-16-17-18-19-20-21-22-23-24-25-27-31-52(63)47-62(45-30-44-61(12-3)13-4)43-29-26-28-32-58(64)65-53-39-41-59(8)51(46-53)35-36-54-56-38-37-55(60(56,9)42-40-57(54)59)49(7)33-34-50(11-2)48(5)6/h35,48-50,52-57,63H,10-34,36-47H2,1-9H3.
What are the key properties of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate?
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate has a molecular weight of 909.57 g/mol, XLogP of 16.40, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-(diethylamino)propyl-(2-hydroxyoctadecyl)amino]hexanoate is sourced from PubChem (CID 177220120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).