Geometry & MOs

Info

ID:

11128

PubChem CID:

111319

Reduced:

SO8C31H42 (1)

Stoich.:

AB8C31D42 (1)

Weight, g/mol:

574.260039

ΔHf, kcal/mol:

-372.54

Dipole, Da:

4.69

IP(EA), eV:

 -9.83(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(5S,8S,9S,10S,11R,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-11-(4-methylphenyl)sulfonyloxy-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@]4([C@H]3[C@@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)OS(=O)(=O)C5=CC=C(C=C5)C)C

DOS

IR

Vibrations