Geometry & MOs

Info

ID:

16925

PubChem CID:

480175

Reduced:

O17H34C38 (1)

Stoich.:

A17B34C38 (1)

Weight, g/mol:

762.1796

ΔHf, kcal/mol:

-606.55

Dipole, Da:

12.42

IP(EA), eV:

 -8.93(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-4,5-dihydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trimethylbenzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C)C)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O

DOS

IR

Vibrations