Geometry & MOs

Info

ID:

43603

PubChem CID:

10321532

Reduced:

O7C25H38 (1)

Stoich.:

A7B25C38 (1)

Weight, g/mol:

450.240624

ΔHf, kcal/mol:

-369.22

Dipole, Da:

3.24

IP(EA), eV:

 -10.12(0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,4R,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 2-phenylacetate

Drug info:

PubChemData

Smile

CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H]([C@H]([C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C)OC(=O)C)C)O

DOS

IR

Vibrations