Geometry & MOs

Info

ID:

11976

PubChem CID:

125451

Reduced:

O5C30H46 (1)

Stoich.:

A5B30C46 (1)

Weight, g/mol:

486.334525

ΔHf, kcal/mol:

-276.61

Dipole, Da:

8.19

IP(EA), eV:

 -9.61(0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4aS,6aR,6aS,6bR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]1(CC[C@]2([C@@H](C1)C3=CC[C@@H]4[C@]5(CC[C@@H]([C@](C5CC[C@]4([C@@]3(CC2=O)C)C)(C)CO)O)C)C)C(=O)O

DOS

IR

Vibrations