Geometry & MOs

Info

ID:

178438

PubChem CID:

76331060

Reduced:

O9C27H34 (1)

Stoich.:

A9B27C34 (1)

Weight, g/mol:

516.199547

ΔHf, kcal/mol:

-401.55

Dipole, Da:

3.82

IP(EA), eV:

 -9.76(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,4S,5S,6R,7S,9R,12R)-4-acetyl-5,12-diacetyloxy-6-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

Drug info:

PubChemData

Smile

CC1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)O)OC(=O)C)C(=O)C

DOS

IR

Vibrations