Geometry & MOs

Info

ID:

168982

PubChem CID:

75049156

Reduced:

O3C20H28 (1)

Stoich.:

A3B20C28 (1)

Weight, g/mol:

584.17412

ΔHf, kcal/mol:

-31.07

Dipole, Da:

4.3

IP(EA), eV:

 -9.49(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Drug info:

PubChemData

Smile

CC12CCC3(C1)C(CC(=O)C4C3(CCCC4(C)C=O)C)CC2=O

DOS

IR

Vibrations