Geometry & MOs

Info

ID:

327011

PubChem CID:

126688853

Reduced:

N2O6C37H56 (2)

Stoich.:

A2B6C37D56 (2)

Weight, g/mol:

1084.525632

ΔHf, kcal/mol:

-580.45

Dipole, Da:

13.1

IP(EA), eV:

 -7.96(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-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]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CC(CNC(=O)NCC(CC(=O)O)CC(C)C)CC(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)OC(=O)CC(CNC(=O)NCC(CC(=O)O)CC(C)C)CC(C)C)C)\C)\C)/C)/C

DOS

IR

Vibrations