Geometry & MOs

Info

ID:

16798

PubChem CID:

477030

Reduced:

NO8C34H43 (1)

Stoich.:

AB8C34D43 (1)

Weight, g/mol:

593.298867

ΔHf, kcal/mol:

-273.23

Dipole, Da:

5.04

IP(EA), eV:

 -9.72(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino] (1S,4R,7S,8aR)-4-(2,4-dimethyloct-2-enoyloxy)-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate

Drug info:

PubChemData

Smile

CCCCC(C)C=C(C)C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@@H](C2)C(=C)C=O)C)C(=O)ON[C@@H](C3=CC=CC=C3)C(=O)OC

DOS

IR

Vibrations