N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine

C56H107N — CID 155275445

IUPACN-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCC[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@]2(C)C1
InChIInChI=1S/C56H107N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-34-46-57(47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-36-32-37-50-39-42-53-52-41-40-51-38-31-33-44-56(51,4)54(52)43-45-55(53,3)49-50/h50-54H,5-49H2,1-4H3/t50-,51?,52?,53?,54?,55+,56-/m0/s1
InChIKeyINEVMHMNAAOCDS-XXGCCPLNSA-N
MW794.48 g/mol
LogP18.86
Rot. Bonds35

About N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine

N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine (PubChem CID 155275445) has the molecular formula C56H107N and a molecular weight of 794.48 g/mol. Its IUPAC name is N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine.

Molecular Properties

Compound NameN-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine
PubChem CID155275445
Molecular FormulaC56H107N
Molecular Weight794.48 g/mol
Exact Mass793.84
IUPAC NameN-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCC[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@]2(C)C1
InChIInChI=1S/C56H107N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-34-46-57(47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-36-32-37-50-39-42-53-52-41-40-51-38-31-33-44-56(51,4)54(52)43-45-55(53,3)49-50/h50-54H,5-49H2,1-4H3/t50-,51?,52?,53?,54?,55+,56-/m0/s1
InChIKeyINEVMHMNAAOCDS-XXGCCPLNSA-N
XLogP18.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.48
LogP ≤ 518.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine with MolForge

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Related Compounds

(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
N-[4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]undecan-1-amine
CID 155188376
N-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-octadecyloctadecan-1-amine
CID 67587049
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane
CID 145429381
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 22296409
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;methane
CID 159071348
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine?
The IUPAC name of N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine (CID 155275445) is N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine.
What is the SMILES notation for N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine?
The canonical SMILES for N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCC[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@]2(C)C1.
What is the InChIKey of N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine?
The InChIKey is INEVMHMNAAOCDS-XXGCCPLNSA-N. The full InChI is InChI=1S/C56H107N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-34-46-57(47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-36-32-37-50-39-42-53-52-41-40-51-38-31-33-44-56(51,4)54(52)43-45-55(53,3)49-50/h50-54H,5-49H2,1-4H3/t50-,51?,52?,53?,54?,55+,56-/m0/s1.
What are the key properties of N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine?
N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine has a molecular weight of 794.48 g/mol, XLogP of 18.86, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine is sourced from PubChem (CID 155275445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).