Geometry & MOs

Info

ID:

3739

PubChem CID:

10092

Reduced:

O6C23H32 (1)

Stoich.:

A6B23C32 (1)

Weight, g/mol:

404.219889

ΔHf, kcal/mol:

-275.69

Dipole, Da:

4.55

IP(EA), eV:

 -9.96(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R,10R,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations