Geometry & MOs

Info

ID:

127744

PubChem CID:

51013439

Reduced:

OC15H22 (1)

Stoich.:

AB15C22 (1)

Weight, g/mol:

479.003961

ΔHf, kcal/mol:

-40.54

Dipole, Da:

2.83

IP(EA), eV:

 -9.18(0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4R)-4-hydroxy-2-[[(1S,2R,3S,4R,5S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12[C@@H]3CC[C@H]4C3C(=CC1[C@@]24C)C(C)(C)O

DOS

IR

Vibrations