Geometry & MOs

Info

ID:

83601

PubChem CID:

49858587

Reduced:

N3O9C26H33 (1)

Stoich.:

A3B9C26D33 (1)

Weight, g/mol:

451.178358

ΔHf, kcal/mol:

-355.3

Dipole, Da:

5.68

IP(EA), eV:

 -8.95(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9R)-4-benzyl-9-(4-methoxyphenyl)-5-methyl-8,17-dioxa-4-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11,13,15-pentaen-3-one

Drug info:

PubChemData

Smile

CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@H]2C1=O)[C@@H]([C@@H](CC3=NNC(=O)OCC4=CC=C(C=C4)OC)O)O

DOS

IR

Vibrations