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

• ChemBase ID: 128012
• Molecular Formular: C18H32O16
• Molecular Mass: 504.43708
• Monoisotopic Mass: 504.16903494
• SMILES: O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)C1O[C@@H]([C@@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1OC(O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@H]2O)CO)[C@@H]([C@H]([C@@H]1O)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17?,18?/m1/s1
• InChIKey: DBTMGCOVALSLOR-VPNXCSTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6R)-4-{[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,5-triol
• IUPAC Traditional name: (3R,4S,5R,6R)-4-{[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,5-triol
• Synonyms: Laminaran; Laminarin

Database IDs

• CAS Number: 9008-22-4
• EC Number: 232-712-4
• PubChem SID: 162222328
• PubChem CID: 439306
• Chemspider ID: 388438
• Wikipedia Title: Laminarin

CALCULATED PROPERTIES

• Acid pKa: 11.214868
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -6.474211
• LogD (pH = 7.4): -6.474277
• Log P: -6.4742107
• Molar Refractivity: 100.75 cm^3
• Polarizability: 42.784054 Å^3
• Polar Surface Area: 268.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false