Geometry & MOs

Info

ID:

45220

PubChem CID:

10509637

Reduced:

PN4O10C43H53 (1)

Stoich.:

AB4C10D43E53 (1)

Weight, g/mol:

816.335706

ΔHf, kcal/mol:

-380.07

Dipole, Da:

10.4

IP(EA), eV:

 -8.93(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[[5-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-2,4-dimethoxy-3,6-dimethylphenyl]methyl]-2,4-dimethoxy-3,6-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)C[C@H]2[C@@H]([C@@](CO2)(COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OC(=O)C)OP(N(C(C)C)C(C)C)OCCC#N

DOS

IR

Vibrations