(2R,3R,4R,5R)-1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate

• ChemBase ID: 175552
• Molecular Formular: C20H42O7S
• Molecular Mass: 426.60828
• Monoisotopic Mass: 426.26512468
• SMILES: [C@H]([C@H]([C@@H]([C@H](O)CCCCCCCCCCCCCC)O)OS(=O)(=O)C)(CO)O
• Canonical SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@@H]([C@@H](CO)O)OS(=O)(=O)C)O)O
• InChI: InChI=1S/C20H42O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)19(24)20(18(23)16-21)27-28(2,25)26/h17-24H,3-16H2,1-2H3/t17-,18-,19-,20-/m1/s1
• InChIKey: DIGKQJJVWFSJQE-UAFMIMERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate
• IUPAC Traditional name: (2R,3R,4R,5R)-1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate
• Synonyms: (2R,3R,4R,5R)-3-O-Methanesufonyl-1,2,3,4,5-Nonadecanepentol; (2R,3R,4R,5R)-1,2,3,4,5-Nonadecanepentol 3-Methanesulfonate

Database IDs

• CAS Number: 570414-11-8
• PubChem SID: 164231462
• PubChem CID: 10862843

CALCULATED PROPERTIES

• Acid pKa: 12.836011
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.1104016
• LogD (pH = 7.4): 3.1104002
• Log P: 3.1104016
• Molar Refractivity: 109.3484 cm^3
• Polarizability: 44.968616 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid