Geometry & MOs

Info

ID:

12149

PubChem CID:

131458

Reduced:

NO8C34H57 (1)

Stoich.:

AB8C34D57 (1)

Weight, g/mol:

607.408418

ΔHf, kcal/mol:

-424.37

Dipole, Da:

3.6

IP(EA), eV:

 -8.83(1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C[C@H]([C@H]1CCC(CN1C)(C)O)[C@H]2[C@@H](C[C@@H]3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O

DOS

IR

Vibrations