Geometry & MOs

Info

ID:

176032

PubChem CID:

75984859

Reduced:

CaF2N4O8C54H56 (1)

Stoich.:

AB2C4D8E54F56 (1)

Weight, g/mol:

502.220283

ΔHf, kcal/mol:

-311.74

Dipole, Da:

29.84

IP(EA), eV:

 -7.93(-1.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) butanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N(C)C2=C(C(=NC3=C2C=C(C=C3)F)C4CC4)C=CC(CC(CC(=O)[O-])O)O.CC1=CC=C(C=C1)N(C)C2=C(C(=NC3=C2C=C(C=C3)F)C4CC4)C=CC(CC(CC(=O)[O-])O)O.[Ca+2]

DOS

IR

Vibrations