Geometry & MOs

Info

ID:

11873

PubChem CID:

122166

Reduced:

O5C28H48 (1)

Stoich.:

A5B28C48 (1)

Weight, g/mol:

464.350175

ΔHf, kcal/mol:

-298.88

Dipole, Da:

5.54

IP(EA), eV:

 -10.1(0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,5R,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@]4([C@@]3(CC[C@H](C4)O)C)C(=O)O)O)O)C

DOS

IR

Vibrations