[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-sulfanyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 215691
• Molecular Formular: C26H36O17S
• Molecular Mass: 652.61884
• Monoisotopic Mass: 652.16732069
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1COC(=O)C)S)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H36O17S/c1-10(27)34-8-17-19(36-12(3)29)21(37-13(4)30)23(39-15(6)32)25(41-17)43-20-18(9-35-11(2)28)42-26(44)24(40-16(7)33)22(20)38-14(5)31/h17-26,44H,8-9H2,1-7H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26+/m1/s1
• InChIKey: CBJRSZGMIHOXAN-SVRUBWSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-sulfanyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-sulfanyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164271601
• PubChem CID: 11966719

CALCULATED PROPERTIES

• Acid pKa: 8.634698
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -0.64868397
• LogD (pH = 7.4): -0.67116076
• Log P: -0.6483885
• Molar Refractivity: 138.6176 cm^3
• Polarizability: 58.29149 Å^3
• Polar Surface Area: 211.79 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds