Geometry & MOs

Info

ID:

84167

PubChem CID:

49864710

Reduced:

FSN6O12C37H41 (1)

Stoich.:

ABC6D12E37F41 (1)

Weight, g/mol:

708.129062

ΔHf, kcal/mol:

-433.79

Dipole, Da:

3.12

IP(EA), eV:

 -9.05(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6S)-5-(4-fluorobenzoyl)oxy-3-hydroxy-2-(hydroxymethyl)-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-4-yl] 4-fluorobenzoate

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC(=N3)C(=O)N)COC(=O)CCC(=O)OCCN(C4=C(C=C5C(=C4)OC(=C5C(=O)NC)C6=CC=C(C=C6)F)C7CC7)S(=O)(=O)C)C

DOS

IR

Vibrations