Geometry & MOs

Info

ID:

141803

PubChem CID:

52930099

Reduced:

O17C136H254 (1)

Stoich.:

A17B136C254 (1)

Weight, g/mol:

2114.862597

ΔHf, kcal/mol:

-1226.14

Dipole, Da:

4.46

IP(EA), eV:

 -9.72(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@@H]1[C@H](OC([C@H](C1O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)CO)O[C@@H]2[C@@H](C([C@@H](C(O2)COC(=O)[C@@H](C)[C@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC

DOS

IR

Vibrations