Geometry & MOs

Info

ID:

309573

PubChem CID:

126549027

Reduced:

SF2N6O9C33H44 (1)

Stoich.:

AB2C6D9E33F44 (1)

Weight, g/mol:

506.230453

ΔHf, kcal/mol:

-421.1

Dipole, Da:

5.42

IP(EA), eV:

 -9.18(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](CN([C@@H]1C(=O)N[C@@]2(C[C@H]2C(F)F)C(=O)NS(=O)(=O)C3(CC3)C)C(=O)[C@H](C(C)(C)C)NC(=O)OC)OC4=CN=C5C=CC(=CC5=N4)OC

DOS

IR

Vibrations