Geometry & MOs

Info

ID:

232779

PubChem CID:

87576979

Reduced:

SN3O7H25C27 (2)

Stoich.:

AB3C7D25E27 (2)

Weight, g/mol:

668.252765

ΔHf, kcal/mol:

-434.1

Dipole, Da:

17.16

IP(EA), eV:

 -8.66(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,7-bis(1,2-dihydroxyethyl)-4,5,8,9-tetrahydroxy-6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]non-6-enoic acid;2-methylprop-2-enoic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC=C1)S(=O)(=O)NC2=CC\3=C(NC(=O)/C3=C/C4=C(C5=C(N4)CCCC5=O)CCC(=O)O)C=C2.COC1=CC(=CC=C1)S(=O)(=O)NC2=CC\3=C(NC(=O)/C3=C/C4=C(C5=C(N4)CCCC5=O)CCC(=O)O)C=C2

DOS

IR

Vibrations