Geometry & MOs

Info

ID:

4332

PubChem CID:

11219

Reduced:

O6C23H34 (1)

Stoich.:

A6B23C34 (1)

Weight, g/mol:

406.235539

ΔHf, kcal/mol:

-292.67

Dipole, Da:

7.3

IP(EA), eV:

 -10.12(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S,5S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Drug info:

PubChemData

Smile

C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O

DOS

IR

Vibrations