CAS 56038-36-9|4-O-(3-O-α-D-Galactopyranosyl-β-D-galactopyranosyl)-D-galactopyranose|(2R,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hyd...

General Information

Structure

Molecular Formula

C₁₈H₃₂O₁₆

Molecular Mass

504.43708

Exact Mass

504.16903494

Charge

InChI

InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13+,14+,15-,16-,17+,18-/m0/s1

InChIKey

KZZUYHVLNLDKLB-OGIKYEDASA-N

Canonic Smiles

OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

11.548571

H Acceptors

H Donor

LogD (pH = 5.5)

-7.110032

LogD (pH = 7.4)

-7.1100626

Log P

-7.110032

Molar Refractivity

102.1722

Polarizability

42.88

Polar Surface Area

276.52

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-O-(3-O-α-D-Galactopyranosyl-β-D-galactopyranosyl)-D-galactopyranose3α,4β-Galactotrioseα-D-Gal-(1→3)-β-D-Gal-(1→4)-D-Gal

IUPAC Traditional name

(2R,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

IUPAC name

(2R,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

Names and Identifiers

Registration numbers

PubChem SID

162225481

PubChem CID

71308402

CAS Number

56038-36-9

Registration numbers

Properties

Safety Information

Personal Protective Equipment