Geometry & MOs

Info

ID:

396915

PubChem CID:

135029436

Reduced:

O3N5C26H35 (1)

Stoich.:

A3B5C26D35 (1)

Weight, g/mol:

465.27399

ΔHf, kcal/mol:

-21.25

Dipole, Da:

8.0

IP(EA), eV:

 -9.59(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(10S)-10-[(E)-2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethenyl]-9-hydroxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene

Drug info:

PubChemData

Smile

C[C@@]1(CCN2C=NC3=C2C(=NC=N3)N1O)/C=C/[C@@]4([C@H]5CCCC6([C@@]5(CCC4=C)C)OCCO6)C

DOS

IR

Vibrations