Geometry & MOs

Info

ID:

326956

PubChem CID:

126688761

Reduced:

N4O12C71H94 (1)

Stoich.:

A4B12C71D94 (1)

Weight, g/mol:

810.414143

ΔHf, kcal/mol:

-464.46

Dipole, Da:

11.33

IP(EA), eV:

 -8.38(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-aminopropanoyloxy)-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] 3-aminopropanoate;dihydrochloride

Drug info:

PubChemData

Smile

CCC1=CC2C(C1)CC2(CC(=O)O)CNC(=O)NCCC(=O)OC3CC(C(=C(C3=O)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC4=C(C(=O)C(CC4(C)C)OC(=O)CNC(=O)NCC5(CC6C5C=C(C6)CC)CC(=O)O)C)C)C)(C)C

DOS

IR

Vibrations