Geometry & MOs

Info

ID:

17345

PubChem CID:

493715

Reduced:

O2C61H94 (1)

Stoich.:

A2B61C94 (1)

Weight, g/mol:

858.725382

ΔHf, kcal/mol:

-29.5

Dipole, Da:

1.29

IP(EA), eV:

 -8.84(0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,9R,12S,15S,18R,21R)-15-tert-butyl-21-(3-methylbuta-1,3-dien-2-yl)-9-(3-methylbut-3-enyl)-4,7,10,13,16,19-hexamethylidene-12-[(2-methylphenyl)methyl]-6-(2-methylprop-2-enyl)-18-(2-methylpropyl)pentacosanoic acid

Drug info:

PubChemData

Smile

CCCC[C@H](CC(=C)[C@H](CC(C)C)CC(=C)[C@@H](CC(=C)[C@H](CC1=CC=CC=C1C)CC(=C)[C@H](CCC(=C)C)CC(=C)[C@H](CC(=C)C)CC(=C)CCC(=O)O)C(C)(C)C)C(=C)C(=C)C

DOS

IR

Vibrations