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

C63H121N — CID 67587049

IUPACN-[(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
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C63H121N/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-52-64(53-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)54-55(3)42-41-43-56(4)59-47-48-60-58-46-45-57-44-37-38-50-62(57,5)61(58)49-51-63(59,60)6/h55-61H,7-54H2,1-6H3/t55?,56-,57?,58+,59-,60+,61+,62+,63-/m1/s1
InChIKeyZDEQGWLXIQQVBK-CTUPTAMNSA-N
MW892.67 g/mol
LogP21.30
Rot. Bonds41

About 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

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 (PubChem CID 67587049) has the molecular formula C63H121N and a molecular weight of 892.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67587049
Molecular FormulaC63H121N
Molecular Weight892.67 g/mol
Exact Mass891.95
IUPAC NameN-[(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
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C63H121N/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-52-64(53-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)54-55(3)42-41-43-56(4)59-47-48-60-58-46-45-57-44-37-38-50-62(57,5)61(58)49-51-63(59,60)6/h55-61H,7-54H2,1-6H3/t55?,56-,57?,58+,59-,60+,61+,62+,63-/m1/s1
InChIKeyZDEQGWLXIQQVBK-CTUPTAMNSA-N
XLogP21.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.67
LogP ≤ 521.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(10S,13R)-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;2,6,10,15,19,23-hexamethyltetracosane
CID 167615912
(10S,13R)-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 166052269
(5S,8R,9S,10S,13R,14R,17S)-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 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
[(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] icosanoate
CID 140988271
[(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] hexacosanoate
CID 162371911
(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol
CID 144664040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is ZDEQGWLXIQQVBK-CTUPTAMNSA-N. The full InChI is InChI=1S/C63H121N/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-52-64(53-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)54-55(3)42-41-43-56(4)59-47-48-60-58-46-45-57-44-37-38-50-62(57,5)61(58)49-51-63(59,60)6/h55-61H,7-54H2,1-6H3/t55?,56-,57?,58+,59-,60+,61+,62+,63-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 892.67 g/mol, XLogP of 21.30, 41 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67587049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).