CAS 597-12-6|CAS 207511-10-2|CAS 10030-67-8|O-α-D-Glucopyranosyl-[1-3]-O-β-D-fructofuranosyl-[2-1]-α-D-glucopyranoside|D-(+)-MELEZITOSE MONOHYDRATE|melezitose hydrate|(2R,3R,4S,5S,6...

General Information

Structure

Molecular Formula

C₁₈H₃₄O₁₇

Molecular Mass

522.45236

Exact Mass

522.17959963

Charge

InChI

InChI=1S/C18H32O16.H2O/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17;/h5-17,19-29H,1-4H2;1H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+;/m1./s1

InChIKey

CFXAVQUXSYFPDE-ZDVKUAOASA-N

Canonic Smiles

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O.O

Isomeric Smiles

O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO)CO.O

Calculated Properties

JChem

Acid pKa

11.86161

H Acceptors

H Donor

LogD (pH = 5.5)

-6.2996707

LogD (pH = 7.4)

-6.2996855

Log P

-6.2996707

Molar Refractivity

101.1874

Polarizability

42.784054

Polar Surface Area

268.68

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

Synonyms

O-α-D-Glucopyranosyl-[1-3]-O-β-D-fructofuranosyl-[2-1]-α-D-glucopyranosideD-(+)-MELEZITOSE MONOHYDRATE(2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrateD-(+)-Melezitose hydrateα-D-Glc-[1→3]-β-D-Fru-[2→1]-α-D-GlcD-(+)-松三糖水合物O-α-D-吡喃葡萄糖基-(1→3)-β-D-呋喃果糖基-α-D-吡喃葡萄糖苷O-α-D-Glucopyranosyl-(1→3)-β-D-fructofuranosyl-α-D-glucopyranosideD-(+)-松三糖一水合物D-(+)-Melezitose monohydrateD-(+)-松三糖.一水合物

IUPAC Traditional name

melezitose hydrate (2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

IUPAC name

(2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate (2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

Names and Identifiers

Registration numbers

EC Number

209-894-9

CAS Number

597-12-6207511-10-210030-67-8

MDL Number

MFCD00149448

PubChem SID

1620884882489682024882759

PubChem CID

16217716