Geometry & MOs

Info

ID:

81849

PubChem CID:

49855252

Reduced:

O7C26H36 (1)

Stoich.:

A7B26C36 (1)

Weight, g/mol:

460.246104

ΔHf, kcal/mol:

-322.96

Dipole, Da:

4.0

IP(EA), eV:

 -9.42(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2R,4S,5R,6S,7S,9R)-4-acetyloxy-5-hydroxy-2,10,10-trimethyl-7-phenylmethoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OCC4=CC=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C)O

DOS

IR

Vibrations