Geometry & MOs

Info

ID:

242675

PubChem CID:

98457868

Reduced:

N3O5C29H39 (1)

Stoich.:

A3B5C29D39 (1)

Weight, g/mol:

509.288971

ΔHf, kcal/mol:

-187.54

Dipole, Da:

6.79

IP(EA), eV:

 -8.25(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,5R,6R,7S)-3-[(2S)-butan-2-yl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

Drug info:

PubChemData

Smile

CC[C@@H](C)N1[C@H]([C@]23C=C[C@H](O2)[C@@H]([C@@H]3C1=O)C(=O)NC4=CC=C(C=C4)OC)C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)C

DOS

IR

Vibrations