Geometry & MOs

Info

ID:

608

PubChem CID:

3068

Reduced:

O12C29H46 (1)

Stoich.:

A12B29C46 (1)

Weight, g/mol:

586.298927

ΔHf, kcal/mol:

-582.84

Dipole, Da:

12.62

IP(EA), eV:

 -9.79(0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O

DOS

IR

Vibrations