Geometry & MOs

Info

ID:

49871

PubChem CID:

11534058

Reduced:

O9C30H44 (1)

Stoich.:

A9B30C44 (1)

Weight, g/mol:

548.426087

ΔHf, kcal/mol:

-383.18

Dipole, Da:

3.0

IP(EA), eV:

 -9.78(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,8R,9S,10R,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol

Drug info:

PubChemData

Smile

C/C=C(/C)\C(=O)O[C@H]1C[C@@H]([C@@H]([C@@H]([C@]1(C)O)OC(=O)/C(=C\C)/C)O)C(=C)C(CC2C(O2)(C)C)OC(=O)/C(=C\C)/C

DOS

IR

Vibrations