Geometry & MOs

Info

ID:

299785

PubChem CID:

117695390

Reduced:

SCl2O14C32H32 (1)

Stoich.:

AB2C14D32E32 (1)

Weight, g/mol:

842.131525

ΔHf, kcal/mol:

-536.99

Dipole, Da:

5.29

IP(EA), eV:

 -9.58(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(2S,3S,5S)-2-[(2S,3R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[2-oxo-6-(trifluoromethoxy)chromen-3-yl]methoxy]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(trifluoromethoxy)chromen-2-one

Drug info:

PubChemData

Smile

C1=CC2=C(C=C(C(=O)O2)COC3[C@@H]([C@@H](OC([C@@H]3O)CO)S[C@H]4[C@@H](C([C@H](C(O4)CO)O)OCC5=CC6=C(C=CC=C6Cl)OC5=O)O)O)C(=C1)Cl

DOS

IR

Vibrations