Geometry & MOs

Info

ID:

396844

PubChem CID:

135029312

Reduced:

SN2O2H40C42 (1)

Stoich.:

AB2C2D40E42 (1)

Weight, g/mol:

493.179718

ΔHf, kcal/mol:

343.56

Dipole, Da:

3.49

IP(EA), eV:

 -8.25(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

2-[(1S,10R,11R,12R,13E)-13-ethylidene-11-methoxycarbonyl-15-(4-methylphenyl)sulfonyl-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraen-10-yl]ethanolate

Drug info:

PubChemData

Smile

C1C#CC#CCOC[C@H](N(CC2=CC=C(S2)CN([C@@H](CO1)C3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations