Geometry & MOs

Info

ID:

134301

PubChem CID:

51676479

Reduced:

NO3C26H38 (1)

Stoich.:

AB3C26D38 (1)

Weight, g/mol:

411.277344

ΔHf, kcal/mol:

-124.39

Dipole, Da:

10.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.788535

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6bR,10aS,11bR)-3-hydroxy-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10-methyl-1,2,3,4,6,6b,7,8,10a,11b-decahydrobenzo[a]fluoren-11-one

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@@H]([NH2+]C1)[C@@H](C)C2=C([C@@H]3[C@@H](CC2)C4=C(C3=O)[C@@H]5CC[C@@H](CC5=CC4)O)C)O

DOS

IR

Vibrations