Geometry & MOs

Info

ID:

311170

PubChem CID:

126589700

Reduced:

N3O5C29H32 (2)

Stoich.:

A3B5C29D32 (2)

Weight, g/mol:

1211.488536

ΔHf, kcal/mol:

-241.89

Dipole, Da:

10.34

IP(EA), eV:

 -8.69(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2,5-dioxopyrrolidin-1-yl) 3-[3-[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate

Drug info:

PubChemData

Smile

COCCOCCOCCN(CCCC(=O)NC1CCCC1)C2=CC(=CC(=C2)COC3=C(C=C4C(=C3)N=C[C@@H]5CC6=CC=CC=C6N5C4=O)OC)COC7=C(C=C8C(=C7)N=C[C@@H]9CC1=CC=CC=C1N9C8=O)OC

DOS

IR

Vibrations