Geometry & MOs

Info

ID:

325474

PubChem CID:

126683467

Reduced:

O3C32H52 (1)

Stoich.:

A3B32C52 (1)

Weight, g/mol:

496.35526

ΔHf, kcal/mol:

-176.39

Dipole, Da:

4.03

IP(EA), eV:

 -9.05(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2Z,4aR,6aS,6bR,8aR,14bS)-8a-(2-hydroxyethyl)-2-(hydroxymethylidene)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picene-3,13-dione

Drug info:

PubChemData

Smile

C[C@]1(CC[C@@]2(C(CCC(CC1)(C)C)C(=O)C=C3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)CCO

DOS

IR

Vibrations