Geometry & MOs

Info

ID:

388761

PubChem CID:

134990132

Reduced:

N7O32C93H105 (1)

Stoich.:

A7B32C93D105 (1)

Weight, g/mol:

309.230394

ΔHf, kcal/mol:

-1046.15

Dipole, Da:

11.3

IP(EA), eV:

 -9.2(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)OC)OC3C(OC(C(C3OC(=O)C)N=[N+]=[N-])OC4C(C(C(OC4C(=O)OC)OC5C(OC(C(C5OCC6=CC=CC=C6)NC(=O)OCC7=CC=CC=C7)OC)COC(=O)C)OC(=O)C)OCC8=CC=CC=C8)COC(=O)C)OCC9=CC=CC=C9)OCC1=CC=CC=C1)N=[N+]=[N-])OCC1=CC=CC=C1)OCC1=CC=CC=C1

DOS

IR

Vibrations