Geometry & MOs

Info

ID:

219212

PubChem CID:

85091711

Reduced:

ClSN3O11C39H46 (1)

Stoich.:

ABC3D11E39F46 (1)

Weight, g/mol:

800.216379

ΔHf, kcal/mol:

-416.36

Dipole, Da:

10.13

IP(EA), eV:

 -7.78(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(=O)CC(CC(=O)O)(C(=O)O)O.CC(=O)OC1C(SC2=C(C=CC(=C2)Cl)N(C1=O)CCCN3CCN(CC3)C4=CC=CC=C4OC)C5=CC=C(C=C5)OC

DOS

IR

Vibrations