Geometry & MOs

Info

ID:

313999

PubChem CID:

126619457

Reduced:

N3O7H39C43 (1)

Stoich.:

A3B7C39D43 (1)

Weight, g/mol:

745.372701

ΔHf, kcal/mol:

-158.14

Dipole, Da:

6.42

IP(EA), eV:

 -8.9(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R,6R,7R,10R,10aR)-7-formyl-6-[4-(2-hydroxyethoxy)phenyl]-N-(2-hydroxy-2-phenylethyl)-2'-(methylamino)-1-oxo-3,4-diphenylspiro[4,6,7,9,10,10a-hexahydro-3H-[1,4]oxazino[4,3-a]azepine-8,1'-cyclohexane]-10-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@H]2[C@@H](OC(=O)[C@@H]3N2[C@H]([C@]4([C@H]3C(=O)NCC(C5=CC=CC=C5)O)C6=CC=CC=C6NC4=O)C7=CC=C(C=C7)OCCO)C8=CC=CC=C8

DOS

IR

Vibrations