Geometry & MOs

Info

ID:

417992

PubChem CID:

135103250

Reduced:

ClON2C21H31 (1)

Stoich.:

ABC2D21E31 (1)

Weight, g/mol:

746.363927

ΔHf, kcal/mol:

-64.14

Dipole, Da:

1.65

IP(EA), eV:

 -8.11(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2CCC(CC2)N3CCC[C@@]4(C3)CCC[C@H]4O)Cl

DOS

IR

Vibrations