Geometry & MOs

Info

ID:

422485

PubChem CID:

135117914

Reduced:

FO2N3C21H26 (1)

Stoich.:

AB2C3D21E26 (1)

Weight, g/mol:

679.369347

ΔHf, kcal/mol:

-102.12

Dipole, Da:

1.94

IP(EA), eV:

 -9.0(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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]cyclopropanecarboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C2C=C(C=CC2=N1)F)C(=O)N3CC[C@]4(CCCN([C@@H]4C3)C)CO

DOS

IR

Vibrations