Geometry & MOs

Info

ID:

12320

PubChem CID:

134754

Reduced:

O7C22H26 (1)

Stoich.:

A7B22C26 (1)

Weight, g/mol:

402.167853

ΔHf, kcal/mol:

-308.85

Dipole, Da:

8.66

IP(EA), eV:

 -9.27(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(6S,8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)C[C@@H](C4=C3C=CC(=C4)O)OC(=O)CCC(=O)O

DOS

IR

Vibrations