Geometry & MOs

Info

ID:

5416

PubChem CID:

13125

Reduced:

O5C25H36 (1)

Stoich.:

A5B25C36 (1)

Weight, g/mol:

416.256274

ΔHf, kcal/mol:

-262.68

Dipole, Da:

6.39

IP(EA), eV:

 -10.22(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C

DOS

IR

Vibrations