Geometry & MOs

Info

ID:

443599

PubChem CID:

135259434

Reduced:

SN4O7C36H44 (1)

Stoich.:

AB4C7D36E44 (1)

Weight, g/mol:

1157.333299

ΔHf, kcal/mol:

-249.39

Dipole, Da:

3.94

IP(EA), eV:

 -8.72(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4C[C@@H]5CC(CC5C4)O)C(C)(C)C(=O)N6CCCCC6)C7=NC=CO7

DOS

IR

Vibrations