Geometry & MOs

Info

ID:

134413

PubChem CID:

51693350

Reduced:

NO6C17H29 (1)

Stoich.:

AB6C17D29 (1)

Weight, g/mol:

487.124037

ΔHf, kcal/mol:

-297.95

Dipole, Da:

6.85

IP(EA), eV:

 -10.06(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

(2R,3S,4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-[4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolane-3-carboxylate

Drug info:

PubChemData

Smile

CC/C=C(\C)/[C@@H]([C@H](C)C(=O)NCC(=O)[C@@H](C)[C@@H]([C@@H](C)C(=O)O)O)O

DOS

IR

Vibrations