Geometry & MOs

Info

ID:

396972

PubChem CID:

135029527

Reduced:

O2C17H20 (1)

Stoich.:

A2B17C20 (1)

Weight, g/mol:

423.22704

ΔHf, kcal/mol:

-60.16

Dipole, Da:

4.56

IP(EA), eV:

 -8.37(0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,5S,8aS)-5-[(E)-2-[(10S)-9-hydroxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl]ethenyl]-5,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalene-1,6-dione

Drug info:

PubChemData

Smile

C[C@]1(CC=C2[C@@H](C1)CCC3=C2C=CC(=C3)OC)C=O

DOS

IR

Vibrations