Geometry & MOs

Info

ID:	394508
PubChem CID:	135023123
Reduced:	AlO5C30H38 (1)
Stoich.:	AB5C30D38 (1)
Weight, g/mol:	338.22458
ΔH_f, kcal/mol:	-162.95
Dipole, Da:	5.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753901
Charge, e:	0

Chem-info

IUPAC name:

(5S,9S,10R)-5-methylheptacyclo[11.9.0.01,16.02,10.05,9.013,22.017,21]docosane-6,14-dione

Drug info:

PubChemData

Smile

C[Al-](C)(C)OC[C@@H]1[C@H]([C@@H]([C@H](CO1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations