Geometry & MOs

Info

ID:

326969

PubChem CID:

126688779

Reduced:

N4O7C35H46 (1)

Stoich.:

A4B7C35D46 (1)

Weight, g/mol:

828.372961

ΔHf, kcal/mol:

-305.26

Dipole, Da:

3.22

IP(EA), eV:

 -8.84(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-dioxo-4-sulfanylbutanoyl)oxy-2,6,6-trimethylcyclohexen-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-sulfanylidenebutanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H]1CC2=C([C@H]3CC(C(N3C1=O)C(=O)N[C@@H]4CCCC5=CC=CC=C45)(C)C)C(=C(C=C2)O)O)N(CC(C)(C)C)C(=O)O

DOS

IR

Vibrations