(2R,3R,4S,5S,6R)-3-[[4-(4-chloranylphenoxy)phenyl]-ethanoyl-amino]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-olate hydrate

Systemtic Name: (2R,3R,4S,5S,6R)-3-[[4-(4-chloranylphenoxy)phenyl]-ethanoyl-amino]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-olate hydrate Openeye Name: (2R,3R,4S,5S,6R)-3-[N-acetyl-4-(4-chlorophenoxy)anilino]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-olate hydrate CAS Name: (2R,3R,4S,5S,6R)-3-[N-acetyl-4-(4-chlorophenoxy)anilino]oxy-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanolate hydrate IUPAC Name: (2R,3R,4S,5S,6R)-3-[N-acetyl-4-(4-chlorophenoxy)anilino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate hydrate Traditional Name: (2R,3R,4S,5S,6R)-3-[N-acetyl-4-(4-chlorophenoxy)anilino]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-olate hydrate Formula: C40H44Cl2N2O17-2 MolecularWeight: 895.68656

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl)OC3C(C(C(OC3[O-])CO)O)O.CC(=O)N(C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl)OC3C(C(C(OC3[O-])CO)O)O.O

Isomeric SMILES

CC(=O)N(C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3[O-])CO)O)O.CC(=O)N(C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3[O-])CO)O)O.O

InChI

InChI=1S/2C20H21ClNO8.H2O/c2*1-11(24)22(30-19-18(26)17(25)16(10-23)29-20(19)27)13-4-8-15(9-5-13)28-14-6-2-12(21)3-7-14;/h2*2-9,16-20,23,25-26H,10H2,1H3;1H2/q2*-1;/t2*16-,17-,18+,19-,20-;/m11./s1