(1S,4aS,6S,7S,7aS)-4-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

• ChemBase编号: 305175
• 分子式: C33H50O18
• 平均质量: 734.7393
• 单一同位素质量: 734.29971476
• SMILES: [C@H]12[C@H]([C@@H](OC=C1CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C)O)O)CO)OC(=O)CC(C)C)[C@H]([C@H](C2)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2C[C@@H]([C@@H]3CO)O)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H50O18/c1-13(2)7-23(40)50-31-24-19(8-21(39)20(24)9-34)18(11-43-31)12-44-32-28(26(42)25(41)22(10-35)49-32)51-33-30(48-17(6)38)29(47-16(5)37)27(14(3)45-33)46-15(4)36/h11,13-14,19-22,24-35,39,41-42H,7-10,12H2,1-6H3/t14-,19+,20-,21-,22+,24-,25+,26-,27-,28+,29+,30+,31-,32+,33-/m0/s1
• InChIKey: OOZRPBVMZXNNPL-HEKNEIFSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aS,6S,7S,7aS)-4-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate
• IUPAC传统名: (1S,4aS,6S,7S,7aS)-4-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate
• 别名: BBP01599

理论计算性质

• Acid pKa: 12.701894
• 质子受体: 14
• 质子供体: 5
• LogD (pH = 5.5): -1.611259
• LogD (pH = 7.4): -1.6112611
• Log P: -1.611259
• 摩尔折射率: 165.8448 cm^3
• 极化性: 68.495155 Å^3
• 极化表面积: 252.5 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder