Geometry & MOs

Info

ID:

326982

PubChem CID:

126688794

Reduced:

SO6C24H30 (2)

Stoich.:

AB6C24D30 (2)

Weight, g/mol:

892.35262

ΔHf, kcal/mol:

-401.43

Dipole, Da:

5.38

IP(EA), eV:

 -8.0(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(carboxymethylsulfinyl)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-trimethylcyclohex-3-en-1-yl]oxy-2-oxoethyl]sulfinyl-2-oxoacetic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CS(=O)CC(=O)O)(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)CS(=O)CC(=O)O)C)\C)\C)/C)/C

DOS

IR

Vibrations