Geometry & MOs

Info

ID:

1363

PubChem CID:

4242

Reduced:

O11C36H61 (1)

Stoich.:

A11B36C61 (1)

Weight, g/mol:

669.421388

ΔHf, kcal/mol:

-556.59

Dipole, Da:

6.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755012

Charge, e:

 -1

Chem-info

IUPAC name:

4-[2-[5-ethyl-5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate

Drug info:

PubChemData

Smile

CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)[O-])OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C

DOS

IR

Vibrations