Geometry & MOs

Info

ID:

127106

PubChem CID:

50990772

Reduced:

O9C22H28 (1)

Stoich.:

A9B22C28 (1)

Weight, g/mol:

621.184625

ΔHf, kcal/mol:

-367.15

Dipole, Da:

2.15

IP(EA), eV:

 -9.84(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S,5R)-5-acetamido-4-hydroxy-2-(7'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@H](C2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3(C1[C@H](C(=O)O5)OC(=O)C)CO2)C(=CC(=O)[C@H]4O)C)C)O)O

DOS

IR

Vibrations