Geometry & MOs

Info

ID:

15443

PubChem CID:

442083

Reduced:

O4C12H19 (2)

Stoich.:

A4B12C19 (2)

Weight, g/mol:

454.256668

ΔHf, kcal/mol:

-417.37

Dipole, Da:

2.75

IP(EA), eV:

 -10.1(0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate

Drug info:

PubChemData

Smile

CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O

DOS

IR

Vibrations