Geometry & MOs

Info

ID:

297229

PubChem CID:

117613631

Reduced:

NS2O8C25H29 (1)

Stoich.:

AB2C8D25E29 (1)

Weight, g/mol:

433.165425

ΔHf, kcal/mol:

-244.19

Dipole, Da:

6.09

IP(EA), eV:

 -8.96(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(4R,7S,7aR,12bS)-7-dimethylphosphoryloxy-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoic acid

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1C=CC2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3S(=O)(=O)CCCSC(=O)C

DOS

IR

Vibrations