Geometry & MOs

Info

ID:

422338

PubChem CID:

135117663

Reduced:

SN2O2C18H22 (1)

Stoich.:

AB2C2D18E22 (1)

Weight, g/mol:

695.364262

ΔHf, kcal/mol:

-52.98

Dipole, Da:

3.2

IP(EA), eV:

 -9.13(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide

Drug info:

PubChemData

Smile

CCSCC(=O)N[C@H]1COC[C@H]1CC2=CC=NC3=CC=CC=C23

DOS

IR

Vibrations