Geometry & MOs

Info

ID:

125076

PubChem CID:

50909115

Reduced:

BClN3O5C30H37 (1)

Stoich.:

ABC3D5E30F37 (1)

Weight, g/mol:

350.172939

ΔHf, kcal/mol:

-217.19

Dipole, Da:

7.74

IP(EA), eV:

 -8.28(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,7S,9S,10R)-10-acetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

Drug info:

PubChemData

Smile

B1(OC2C[C@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CC=C)C(=O)[C@H]4CCC5=C(N=C(C(=O)N45)NCC6=CC=C(C=C6)OC)Cl

DOS

IR

Vibrations