Geometry & MOs

Info

ID:

393913

PubChem CID:

135021952

Reduced:

O13C47H86 (1)

Stoich.:

A13B47C86 (1)

Weight, g/mol:

884.622493

ΔHf, kcal/mol:

-728.05

Dipole, Da:

3.96

IP(EA), eV:

 -9.57(0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-[8-(2-octylcyclopropyl)octanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate

Drug info:

PubChemData

Smile

CCCCCCCC/C=C\CCCCCCCC(=O)OCC1[C@H](C(C([C@H](O1)O[C@@H]2C(C([C@@H](C(O2)COC(=O)CCCCCCCCCCCCCC(C)C)O)O)O)O)O)O

DOS

IR

Vibrations