Geometry & MOs

Info

ID:

127997

PubChem CID:

51026101

Reduced:

O4C16H21 (2)

Stoich.:

A4B16C21 (2)

Weight, g/mol:

508.163436

ΔHf, kcal/mol:

-347.55

Dipole, Da:

5.64

IP(EA), eV:

 -9.59(0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,6S,7S,8S,12R)-10-(1,3-benzodioxol-5-yl)-5-(4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

Drug info:

PubChemData

Smile

CCC(C)C(=O)OC1[C@H]2CC3=C4CC(=O)O[C@@H]([C@]4(CCC3[C@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)C)C5=COC=C5

DOS

IR

Vibrations