Geometry & MOs

Info

ID:

326973

PubChem CID:

126688783

Reduced:

N2O3C13H17 (2)

Stoich.:

A2B3C13D17 (2)

Weight, g/mol:

996.545974

ΔHf, kcal/mol:

-241.49

Dipole, Da:

7.71

IP(EA), eV:

 -8.95(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H]1CCO[C@H]2CCC(N2C1=O)C(=O)N3C=CC4=CC=CC=C43)N(CC(C)(C)C)C(=O)O

DOS

IR

Vibrations