Geometry & MOs

Info

ID:

327012

PubChem CID:

126688860

Reduced:

N2O8C29H38 (2)

Stoich.:

A2B8C29D38 (2)

Weight, g/mol:

940.483374

ΔHf, kcal/mol:

-637.74

Dipole, Da:

6.96

IP(EA), eV:

 -8.05(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(2-carboxyethylcarbamoylamino)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]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CCNC(=O)NC(C(=O)O)CCC(=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)CCNC(=O)NC(C(=O)O)CCC(=O)O)C)\C)\C)/C)/C

DOS

IR

Vibrations