Geometry & MOs

Info

ID:

219703

PubChem CID:

85164602

Reduced:

NF3O8C28H30 (1)

Stoich.:

AB3C8D28E30 (1)

Weight, g/mol:

566.199941

ΔHf, kcal/mol:

-405.12

Dipole, Da:

4.1

IP(EA), eV:

 -8.52(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 7-hydroxy-3-methoxy-7-methyl-6-(3-phenylprop-2-enoyloxy)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)OC(=O)C(C4=CC=CC=C4)(C(F)(F)F)OC)OC

DOS

IR

Vibrations