Geometry & MOs

Info

ID:

326952

PubChem CID:

126688756

Reduced:

N2O6C27H36 (2)

Stoich.:

A2B6C27D36 (2)

Weight, g/mol:

838.445443

ΔHf, kcal/mol:

-465.15

Dipole, Da:

13.77

IP(EA), eV:

 -8.42(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[18-[4-(4-aminobutanoyloxy)-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] 4-aminobutanoate;dihydrochloride

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CNC(=O)NCCCC(=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC(=O)CNC(=O)NCCCC(=O)O)C)C)C

DOS

IR

Vibrations