Geometry & MOs

Info

ID:

396974

PubChem CID:

135029529

Reduced:

O3N5C23H29 (1)

Stoich.:

A3B5C23D29 (1)

Weight, g/mol:

482.264154

ΔHf, kcal/mol:

-19.5

Dipole, Da:

10.37

IP(EA), eV:

 -9.67(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(NE)-N-[(1'S,4'aS,8'aS)-1'-[(E)-2-[(10R)-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]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-ylidene]hydroxylamine

Drug info:

PubChemData

Smile

C[C@@]1(CCN2C=NC3=C2C(=NC=N3)N1O)/C=C/[C@@]4([C@H]5CCCC(=O)[C@@]5(CCC4=O)C)C

DOS

IR

Vibrations