Geometry & MOs

Info

ID:

326951

PubChem CID:

126688755

Reduced:

NaN2O6C27H35 (2)

Stoich.:

AB2C6D27E35 (2)

Weight, g/mol:

968.514674

ΔHf, kcal/mol:

-540.93

Dipole, Da:

17.81

IP(EA), eV:

 -8.64(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[4-[18-[4-[2-(3-carboxypropylcarbamoylamino)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]oxy-2-oxoethyl]carbamoylamino]butanoic acid

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.[Na+].[Na+]

DOS

IR

Vibrations