Geometry & MOs

Info

ID:

81288

PubChem CID:

49854555

Reduced:

SN3O3C14H17 (1)

Stoich.:

AB3C3D14E17 (1)

Weight, g/mol:

538.241412

ΔHf, kcal/mol:

-67.47

Dipole, Da:

2.8

IP(EA), eV:

 -9.3(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,4aR,5S,6R,7S,10aR,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate

Drug info:

PubChemData

Smile

CS(=O)(=O)O.C1[C@@H]2CNC[C@@H]1C3=CC4=NC=CN=C4C=C23

DOS

IR

Vibrations