Geometry & MOs

Info

ID:

443585

PubChem CID:

135259398

Reduced:

SF2N3O8C31H33 (1)

Stoich.:

AB2C3D8E31F33 (1)

Weight, g/mol:

1161.364599

ΔHf, kcal/mol:

-392.01

Dipole, Da:

7.42

IP(EA), eV:

 -9.18(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC(F)F)OC4C[C@@H]5CC(CC5C4)O)C(C)(C)C(=O)O)C6=NC=CO6

DOS

IR

Vibrations