Geometry & MOs

Info

ID:

172999

PubChem CID:

75581752

Reduced:

BrClN3C20H23 (1)

Stoich.:

ABC3D20E23 (1)

Weight, g/mol:

592.176704

ΔHf, kcal/mol:

34.4

Dipole, Da:

3.44

IP(EA), eV:

 -8.83(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14'-(benzenesulfonyl)-15'-ethyl-5',8'-dimethoxy-10'-prop-2-enoxyspiro[1,3-dioxolane-2,12'-18-oxapentacyclo[13.2.1.01,13.02,11.04,9]octadeca-2,4,6,8,10-pentaene]-17'-one

Drug info:

PubChemData

Smile

CN1C2CCC1C(C(C2)C3=CC=C(C=C3)Cl)CNC4=NC(=CC=C4)Br

DOS

IR

Vibrations