Geometry & MOs

Info

ID:

3954

PubChem CID:

10490

Reduced:

O7C26H34 (1)

Stoich.:

A7B26C34 (1)

Weight, g/mol:

458.230453

ΔHf, kcal/mol:

-318.13

Dipole, Da:

3.56

IP(EA), eV:

 -9.66(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,8R,10S,13R,14R,17R)-3,8,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

Drug info:

PubChemData

Smile

CC(=O)OC[C@]12CC[C@@H](C=C1CC[C@]3(C2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O

DOS

IR

Vibrations