Geometry & MOs

Info

ID:

4006

PubChem CID:

10577

Reduced:

O9C26H32 (1)

Stoich.:

A9B26C32 (1)

Weight, g/mol:

488.204633

ΔHf, kcal/mol:

-414.04

Dipole, Da:

3.76

IP(EA), eV:

 -8.71(0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxypropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O

DOS

IR

Vibrations