[(2S,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-(4-{[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]carbamoyl}-2-methoxyphenoxy)oxan-2-yl]methyl acetate

• ChemBase ID: 183857
• Molecular Formular: C32H37NO14
• Molecular Mass: 659.63448
• Monoisotopic Mass: 659.22140487
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H](O[C@H]1Oc1c(cc(C(=O)NC(C2Oc3c(OC2)cccc3)C)cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1cc(ccc1O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)NC(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C32H37NO14/c1-16(26-14-41-22-9-7-8-10-23(22)45-26)33-31(38)21-11-12-24(25(13-21)39-6)46-32-30(44-20(5)37)29(43-19(4)36)28(42-18(3)35)27(47-32)15-40-17(2)34/h7-13,16,26-30,32H,14-15H2,1-6H3,(H,33,38)/t16?,26?,27-,28-,29+,30-,32+/m0/s1
• InChIKey: ZHZATSUJZMAMLO-FRXCUSBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-(4-{[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]carbamoyl}-2-methoxyphenoxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-(4-{[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]carbamoyl}-2-methoxyphenoxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164239767
• PubChem CID: 16395815

CALCULATED PROPERTIES

• Acid pKa: 14.709655
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 1.8739542
• LogD (pH = 7.4): 1.8739547
• Log P: 1.8739547
• Molar Refractivity: 156.363 cm^3
• Polarizability: 63.038006 Å^3
• Polar Surface Area: 180.45 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds