Geometry & MOs

Info

ID:

162812

PubChem CID:

57570983

Reduced:

N2S4O7C24H40 (1)

Stoich.:

A2B4C7D24E40 (1)

Weight, g/mol:

949.42304

ΔHf, kcal/mol:

-323.2

Dipole, Da:

10.35

IP(EA), eV:

 -8.66(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(CCC(=O)N1CCN(CC1)CCCC2=CC(=CC(=C2)COS(=O)(=O)C)COS(=O)(=O)C)SSC

DOS

IR

Vibrations