Geometry & MOs

Info

ID:

242702

PubChem CID:

98458017

Reduced:

ClN3O4C29H38 (1)

Stoich.:

AB3C4D29E38 (1)

Weight, g/mol:

513.239434

ΔHf, kcal/mol:

-154.65

Dipole, Da:

3.17

IP(EA), eV:

 -8.87(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,5S,6R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-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)C)Cl)C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)C

DOS

IR

Vibrations