Geometry & MOs

Info

ID:

308306

PubChem CID:

125326068

Reduced:

O5C20H28 (1)

Stoich.:

A5B20C28 (1)

Weight, g/mol:

348.193674

ΔHf, kcal/mol:

-194.39

Dipole, Da:

5.3

IP(EA), eV:

 -8.71(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8R,9R,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C=C1CC[C@H]3[C@H]2[C@@H](C[C@@]4([C@@H]3CC[C@]4(C(=O)O)O)C)O

DOS

IR

Vibrations