triethylamine; {[(2R,3S,4R,5R)-3-{[(4aR,6S,7R,8S,8aS)-7,8-bis(acetyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,6-bis(acetyloxy)-5-acetamidooxan-2-yl]methoxy}sulfonic acid

• ChemBase ID: 161598
• Molecular Formular: C35H52N2O18S
• Molecular Mass: 820.85498
• Monoisotopic Mass: 820.29358383
• SMILES: [C@H]1([C@H]([C@@H](O[C@H]2[C@@H]1OC(OC2)c1ccccc1)O[C@H]1[C@@H]([C@H](C(O[C@@H]1COS(=O)(=O)O)OC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.N(CC)(CC)CC
• Canonical SMILES: CC(=O)N[C@H]1C(OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1O[C@@H]2COC(O[C@@H]2[C@@H]([C@H]1OC(=O)C)OC(=O)C)c1ccccc1)COS(=O)(=O)O.CCN(CC)CC
• InChI: InChI=1S/C29H37NO18S.C6H15N/c1-13(31)30-21-24(41-14(2)32)22(20(12-40-49(36,37)38)45-28(21)44-17(5)35)48-29-26(43-16(4)34)25(42-15(3)33)23-19(46-29)11-39-27(47-23)18-9-7-6-8-10-18;1-4-7(5-2)6-3/h6-10,19-29H,11-12H2,1-5H3,(H,30,31)(H,36,37,38);4-6H2,1-3H3/t19-,20-,21-,22-,23+,24-,25+,26-,27?,28?,29+;/m1./s1
• InChIKey: WVBUVNHVISNETD-XNGCTJILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethylamine; {[(2R,3S,4R,5R)-3-{[(4aR,6S,7R,8S,8aS)-7,8-bis(acetyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,6-bis(acetyloxy)-5-acetamidooxan-2-yl]methoxy}sulfonic acid
• IUPAC Traditional name: [(2R,3S,4R,5R)-3-{[(4aR,6S,7R,8S,8aS)-7,8-bis(acetyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,6-bis(acetyloxy)-5-acetamidooxan-2-yl]methoxysulfonic acid; triethylamine
• Synonyms: 2-(Acetylamino)-2-deoxy-4-O-(4,6-O-benzylidene-di-o-acetyl-β-D-galactopyranosyl)-tri-O-acetyl-D-glucose 6-(Hydrogen Sulfate) Triethylamine Salt; 4,6-O-Benzylidene Lactosamine 6-Sulfate Pentaacetate Triethylamine Salt

Database IDs

• PubChem SID: 162255733
• PubChem CID: 71313837

CALCULATED PROPERTIES

• Polarizability: 64.2057 Å^3
• Polar Surface Area: 244.05 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false
• Acid pKa: -1.9508624
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -2.3832388
• LogD (pH = 7.4): -2.383258
• Log P: -1.8735552
• Molar Refractivity: 152.9194 cm^3

DETAILS

Toronto Research Chemicals - B279400

Intermediate in the preparation of α1,3-L-Fucosyltransferase acceptors.