Geometry & MOs

Info

ID:

138560

PubChem CID:

52385306

Reduced:

O3C12H16 (2)

Stoich.:

A3B12C16 (2)

Weight, g/mol:

416.219889

ΔHf, kcal/mol:

-271.38

Dipole, Da:

7.14

IP(EA), eV:

 -9.65(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=O)C=C2[C@]1([C@@H]3[C@@H](CC2)[C@@H]4CC[C@]([C@]4(C[C@@H]3O)C)(C(=O)COC(=O)C)O)C

DOS

IR

Vibrations