Geometry & MOs

Info

ID:

7596

PubChem CID:

73467

Reduced:

O10C17H24 (1)

Stoich.:

A10B17C24 (1)

Weight, g/mol:

388.136947

ΔHf, kcal/mol:

-433.47

Dipole, Da:

4.69

IP(EA), eV:

 -9.9(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

DOS

IR

Vibrations