Geometry & MOs

Info

ID:

17698

PubChem CID:

512740

Reduced:

O5C25H32 (1)

Stoich.:

A5B25C32 (1)

Weight, g/mol:

412.224974

ΔHf, kcal/mol:

-216.48

Dipole, Da:

6.55

IP(EA), eV:

 -9.98(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,4aR,8R,8aR)-8-benzoyloxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)CCC1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3

DOS

IR

Vibrations