Geometry & MOs

Info

ID:

561

PubChem CID:

2996

Reduced:

O19C47H74 (1)

Stoich.:

A19B47C74 (1)

Weight, g/mol:

942.48243

ΔHf, kcal/mol:

-909.27

Dipole, Da:

4.36

IP(EA), eV:

 -9.85(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[12,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O

DOS

IR

Vibrations