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

• ChemBase ID: 2896
• Molecular Formular: C36H62O28S3
• Molecular Mass: 1039.05568
• Monoisotopic Mass: 1038.25897434
• SMILES: OC[C@@H]1O[C@H](S[C@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](CO)O[C@H](S[C@H]4[C@@H](CO)O[C@H](O[C@H]5[C@@H](CO)O[C@H](S[C@@H]6[C@H](CO)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H]([C@@H]([C@@H]2O)O)S[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1S[C@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)S[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8+,9+,10-,11+,12+,13-,14+,15-,16-,17+,18-,19-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+/m0/s1
• InChIKey: UMAYFXWVUSVOCQ-NDTPWSGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: @thio-maltohexaose
• Synonyms: Thio-Maltohexaose

Database IDs

• PubChem SID: 160966343; 46505416
• PubChem CID: 46936604

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.21718
• H Acceptors: 28
• H Donor: 20
• LogD (pH = 5.5): -10.853326
• LogD (pH = 7.4): -10.853391
• Log P: -10.853325
• Molar Refractivity: 217.0423 cm^3
• Polarizability: 91.06784 Å^3
• Polar Surface Area: 478.44 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.85
• LOG S: -0.63
• Solubility (Water): 2.43e+02 g/l

DETAILS

DrugBank - DB03198

Drug information: experimental