Geometry & MOs

Info

ID:

308624

PubChem CID:

126497174

Reduced:

N3O15C51H67 (1)

Stoich.:

A3B15C51D67 (1)

Weight, g/mol:

810.374098

ΔHf, kcal/mol:

-640.57

Dipole, Da:

3.79

IP(EA), eV:

 -8.89(0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2E,4E)-3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]hepta-2,4,6-trienyl]-2-(methylamino)propanamide

Drug info:

PubChemData

Smile

CC(=O)NC1C(C(C(OC1OCCCCC(=O)NCCCCCC(=O)N2C[C@@H](C[C@H]2COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O)COC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations