Geometry & MOs

Info

ID:

162809

PubChem CID:

57570978

Reduced:

S2N5O8C47H55 (1)

Stoich.:

A2B5C8D47E55 (1)

Weight, g/mol:

948.427791

ΔHf, kcal/mol:

-204.92

Dipole, Da:

5.92

IP(EA), eV:

 -8.47(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazin-1-yl]propyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

Drug info:

PubChemData

Smile

C/C=C/1\C[C@H]2C=NC3=CC(=C(C=C3C(=O)N2C1)OC)OCC4=CC(=CC(=C4)OCCNC(=O)CCC(C)(C)SSC)COC5=C(C=C6C(=C5)N=C[C@@H]7C/C(=C\C)/CN7C6=O)OC

DOS

IR

Vibrations