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

• ChemBase ID: 119561
• Molecular Formular: C24H31NO15S
• Molecular Mass: 605.56564
• Monoisotopic Mass: 605.1414403
• SMILES: [C@H]1([C@H]([C@H](O[C@@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@H](OC(=O)C)CO1)OC(=O)C)OC(=O)C)COC(=O)C)N=C=S)OC(=O)C)OC(=O)C
• Canonical SMILES: S=C=N[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H31NO15S/c1-10(26)32-7-17-18(20(36-13(4)29)21(37-14(5)30)23(39-17)25-9-41)40-24-22(38-15(6)31)19(35-12(3)28)16(8-33-24)34-11(2)27/h16-24H,7-8H2,1-6H3/t16-,17-,18-,19+,20+,21-,22-,23+,24-/m1/s1
• InChIKey: LDBDGWCMCWNUMC-MIPBUYQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-isothiocyanato-3-{[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-isothiocyanato-3-{[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: (2R,3R,4S,5R)-2-(((2R,3R,4S,5R,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-isothiocyanatotetrahydro-2H-pyran-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Database IDs

• PubChem SID: 162108074
• PubChem CID: 7163180

CALCULATED PROPERTIES

• Acid pKa: 15.051163
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 0.16193967
• LogD (pH = 7.4): 0.16193965
• Log P: 0.16193967
• Molar Refractivity: 130.351 cm^3
• Polarizability: 54.540417 Å^3
• Polar Surface Area: 197.85 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds