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

• ChemBase编号: 305296
• 分子式: C29H46O15
• 平均质量: 634.66654
• 单一同位素质量: 634.28367077
• 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]1O)O)OC(=O)C)C)O)O)CO)OC(=O)CC(C)C)[C@H](CC2)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2CC[C@@H]3CO)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]1O)O)OC(=O)C
• InChI: InChI=1S/C29H46O15/c1-12(2)7-19(33)43-27-20-15(8-30)5-6-17(20)16(10-38-27)11-39-29-26(22(35)21(34)18(9-31)42-29)44-28-24(37)23(36)25(13(3)40-28)41-14(4)32/h10,12-13,15,17-18,20-31,34-37H,5-9,11H2,1-4H3/t13-,15+,17+,18+,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+/m0/s1
• InChIKey: LAKIZCYKFBZYBV-JCQORXTFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aS,7S,7aS)-4-({[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate
• IUPAC传统名: (1S,4aS,7S,7aS)-4-({[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate
• 别名: BBP01749

理论计算性质

• Acid pKa: 12.135705
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -1.1483481
• LogD (pH = 7.4): -1.148356
• Log P: -1.148348
• 摩尔折射率: 145.9711 cm^3
• 极化性: 60.090294 Å^3
• 极化表面积: 220.13 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Oil