Geometry & MOs

Info

ID:

5314

PubChem CID:

12953

Reduced:

O7C23H32 (1)

Stoich.:

A7B23C32 (1)

Weight, g/mol:

420.214803

ΔHf, kcal/mol:

-320.38

Dipole, Da:

7.69

IP(EA), eV:

 -10.0(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@]12[C@H](CC[C@@]1(C3CC[C@@]4(C[C@H](CC[C@@]4(C3C[C@H]2O)C=O)O)O)O)C5=CC(=O)OC5

DOS

IR

Vibrations