Geometry & MOs

Info

ID:

326954

PubChem CID:

126688758

Reduced:

N2O6C45H60 (2)

Stoich.:

A2B6C45D60 (2)

Weight, g/mol:

898.462913

ΔHf, kcal/mol:

-456.85

Dipole, Da:

10.29

IP(EA), eV:

 -8.24(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[18-[4-[2-(imidazole-1-carbonylamino)acetyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(imidazole-1-carbonylamino)acetate

Drug info:

PubChemData

Smile

CCC1=CC2C(C1)CC2(CC(=O)O)CNC(=O)NCC3(CC4C3C=C(C4)CC)CC(=O)OC5CC(C(=C(C5=O)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC6=C(C(=O)C(CC6(C)C)OC(=O)CC7(CC8C7C=C(C8)CC)CNC(=O)NCC9(CC1C9C=C(C1)CC)CC(=O)O)C)C)C)(C)C

DOS

IR

Vibrations