Geometry & MOs

Info

ID:

15510

PubChem CID:

443077

Reduced:

O9C25H32 (1)

Stoich.:

A9B25C32 (1)

Weight, g/mol:

476.204633

ΔHf, kcal/mol:

-388.2

Dipole, Da:

5.65

IP(EA), eV:

 -9.07(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

DOS

IR

Vibrations