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

• ChemBase ID: 184628
• Molecular Formular: C32H37NO13
• Molecular Mass: 643.63508
• Monoisotopic Mass: 643.22649025
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H](OC1Oc1c(cc(C(=O)NCC2c3c(CCO2)cccc3)cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1cc(ccc1OC1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C32H37NO13/c1-17(34)41-16-27-28(42-18(2)35)29(43-19(3)36)30(44-20(4)37)32(46-27)45-24-11-10-22(14-25(24)39-5)31(38)33-15-26-23-9-7-6-8-21(23)12-13-40-26/h6-11,14,26-30,32H,12-13,15-16H2,1-5H3,(H,33,38)/t26?,27-,28-,29+,30-,32?/m0/s1
• InChIKey: MDJQNVLLOYHRIM-LVFDLURPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240538
• PubChem CID: 16396034

CALCULATED PROPERTIES

• Acid pKa: 14.605098
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.8599122
• LogD (pH = 7.4): 1.8599123
• Log P: 1.8599123
• Molar Refractivity: 155.8635 cm^3
• Polarizability: 62.2422 Å^3
• Polar Surface Area: 171.22 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds