Geometry & MOs

Info

ID:

127734

PubChem CID:

51013199

Reduced:

BrNOC21H24 (1)

Stoich.:

ABCD21E24 (1)

Weight, g/mol:

759.493485

ΔHf, kcal/mol:

-1.77

Dipole, Da:

1.96

IP(EA), eV:

 -8.7(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[6-[[(2S)-2-[[2-[[(1S,2R)-2-[[(1S,9S,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexyl]carbamate

Drug info:

PubChemData

Smile

C1C[C@@H]2CC(C[C@@H]1N2CC(C3=CC=CC=C3Br)O)C4=CC=CC=C4

DOS

IR

Vibrations