Geometry & MOs

Info

ID:

394398

PubChem CID:

135022909

Reduced:

O14C49H69 (1)

Stoich.:

A14B49C69 (1)

Weight, g/mol:

882.476557

ΔHf, kcal/mol:

-294.12

Dipole, Da:

5.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.781148

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-3-[(2R,3R)-3-[[(2R,3R)-3-[[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[[(2R,3R)-3-[[(2R,3R)-3-[3-[(2R,3R)-3-[[(2R,3R)-3-[[(2R,3R)-3-[(1S,2E)-5-formyl-1-hydroxyhexa-2,5-dienyl]-3-methyloxiran-2-yl]methyl]oxiran-2-yl]methyl]oxiran-2-yl]propyl]-3-methyloxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl]oxiran-2-yl]but-2-enoic acid

Drug info:

PubChemData

Smile

C/C(=C/C(=O)[O-])/[C@@H]1[C@H](O1)C[C@@H]2[C@@](O2)(C)C[C@@H]3[C@H](O3)CC[C@@H]4[C@H](O4)CC[C@@]5([C@H](O5)C[C@@H]6[C@@](O6)(C)C[C@@H]7[C@@](O7)(C)CCC[C@@H]8[C@H](O8)C[C@@H]9[C@H](O9)C[C@@H]1[C@@](O1)(C)[C@H](/C=C/CC(=C)C=O)O)C

DOS

IR

Vibrations