Geometry & MOs

Info

ID:

46852

PubChem CID:

10527890

Reduced:

O3C13H25 (2)

Stoich.:

A3B13C25 (2)

Weight, g/mol:

458.375995

ΔHf, kcal/mol:

-346.09

Dipole, Da:

2.7

IP(EA), eV:

 -9.87(0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,6aR,6bS,8aS,11R,12S,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2,3-diol

Drug info:

PubChemData

Smile

CCCCCCCCCC[C@H]1[C@H](OC(O1)(C)C)CC[C@@H]([C@H](CC/C=C/COCOC)O)O

DOS

IR

Vibrations