Geometry & MOs

Info

ID:

602

PubChem CID:

3061

Reduced:

O13C41H64 (1)

Stoich.:

A13B41C64 (1)

Weight, g/mol:

764.434692

ΔHf, kcal/mol:

-644.1

Dipole, Da:

3.33

IP(EA), eV:

 -9.85(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O

DOS

IR

Vibrations