Geometry & MOs

Info

ID:

7225

PubChem CID:

71625

Reduced:

O6C25H36 (1)

Stoich.:

A6B25C36 (1)

Weight, g/mol:

432.251189

ΔHf, kcal/mol:

-303.65

Dipole, Da:

5.32

IP(EA), eV:

 -9.89(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[(5R,10S,12R,17S)-10,12-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CC2C(CC[C@H]3[C@@]2(CCC(=O)C3)C)C4C1[C@H](CC4)C(=O)COC(=O)CCC(=O)O

DOS

IR

Vibrations