Geometry & MOs

Info

ID:

423209

PubChem CID:

135119121

Reduced:

OSN4C20H28 (1)

Stoich.:

ABC4D20E28 (1)

Weight, g/mol:

696.395896

ΔHf, kcal/mol:

-28.04

Dipole, Da:

2.37

IP(EA), eV:

 -8.45(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(dimethylamino)-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]acetamide

Drug info:

PubChemData

Smile

CN(CC1=NC(=C2C3=C(CCCC3)SC2=N1)N)C4C[C@@H]5CC(C[C@@H]5C4)O

DOS

IR

Vibrations