[(2R,3S,4R,5R,6R)-6-{2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(pentyloxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 190511
• Molecular Formular: C28H45NO14
• Molecular Mass: 619.6552
• Monoisotopic Mass: 619.28400513
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCCCC)C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)O)OC(O2)(C)C
• Canonical SMILES: CCCCCO[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C(CO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C28H45NO14/c1-8-9-10-11-35-24-21(41-27-25(24)42-28(6,7)43-27)18(34)12-37-26-20(29-14(2)30)23(39-17(5)33)22(38-16(4)32)19(40-26)13-36-15(3)31/h18-27,34H,8-13H2,1-7H3,(H,29,30)/t18?,19-,20-,21-,22-,23-,24+,25-,26-,27-/m1/s1
• InChIKey: ITUIFHQLDYJFQX-STBAWFNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-6-{2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(pentyloxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-6-{2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(pentyloxy)-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164246421
• PubChem CID: 16397543

CALCULATED PROPERTIES

• Acid pKa: 12.035202
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 0.44598463
• LogD (pH = 7.4): 0.445976
• Log P: 0.44598496
• Molar Refractivity: 142.3253 cm^3
• Polarizability: 58.76994 Å^3
• Polar Surface Area: 183.61 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds