Geometry & MOs

Info

ID:

322298

PubChem CID:

126669634

Reduced:

F2O6N8C45H52 (1)

Stoich.:

A2B6C8D45E52 (1)

Weight, g/mol:

330.292266

ΔHf, kcal/mol:

-266.15

Dipole, Da:

11.06

IP(EA), eV:

 -8.34(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3Z,5Z)-3-tert-butyl-7-(3-ethyl-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-5-methylhepta-1,3,5-trien-2-ol

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CN=C(N7)[C@@H]8[C@H]9CC[C@H](C9)N8C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations