Geometry & MOs

Info

ID:

84599

PubChem CID:

49868409

Reduced:

O11C21H30 (1)

Stoich.:

A11B21C30 (1)

Weight, g/mol:

562.386954

ΔHf, kcal/mol:

-434.94

Dipole, Da:

1.83

IP(EA), eV:

 -10.13(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3R,7S,9S,10R)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] octadecanoate

Drug info:

PubChemData

Smile

CC1=C[C@H]2[C@@]([C@@H](C1=O)O)([C@@]3(C[C@H]([C@@H](C34CO4)O2)O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C)CO

DOS

IR

Vibrations