Geometry & MOs

Info

ID:

161006

PubChem CID:

57390495

Reduced:

N2O9H30C31 (1)

Stoich.:

A2B9C30D31 (1)

Weight, g/mol:

552.311184

ΔHf, kcal/mol:

-281.62

Dipole, Da:

3.04

IP(EA), eV:

 -8.82(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluoro-3-methylphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)OC)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O

DOS

IR

Vibrations