Geometry & MOs

Info

ID:

79984

PubChem CID:

49831986

Reduced:

O5C29H34 (1)

Stoich.:

A5B29C34 (1)

Weight, g/mol:

518.303224

ΔHf, kcal/mol:

-176.98

Dipole, Da:

3.62

IP(EA), eV:

 -9.31(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3Z,5R,7R)-7-(1-hydroxy-3-methylbut-2-enyl)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

Drug info:

PubChemData

Smile

CC(=CC[C@@]12C[C@H]3[C@H]([C@@](C1=O)(C(=O)[C@@](C2=O)(C3(C)C)CC=C(C)C)C(=O)C4=CC=CC=C4)O)C

DOS

IR

Vibrations