(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2S)-2-methylbutanoyl]oxy}-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy}oxan-3-yl 2-methylbut-2-enoate

• ChemBase编号: 129405
• 分子式: C50H84O21
• 平均质量: 1021.18936
• 单一同位素质量: 1020.55050971
• SMILES: O=C1CCCCCCCCC[C@H](CCCCC)O[C@H]2[C@@H]([C@@H](O)[C@H](O)[C@@H](C)O2)O[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H]([C@@H](O1)[C@H]3OC(=O)[C@H](CC)C)O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C(=C\C)/C)[C@H](O)[C@H]1O)C)[C@H]([C@@H]([C@H](O2)CO)O)O
• Canonical SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@H]([C@@H]4O)O)O[C@H](CO)[C@H]([C@@H]3O)O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C\C)/C)OC(=O)[C@H](CC)C
• InChI: InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/t26-,27+,28+,29-,30-,31+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1
• InChIKey: DGRGOOVTCYVEDQ-FQQVSXDLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2S)-2-methylbutanoyl]oxy}-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0^3,^8.0^1^0,^1^5]tritriacontan-30-yl]oxy}oxan-3-yl 2-methylbut-2-enoate
• IUPAC传统名: (2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2S)-2-methylbutanoyl]oxy}-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0^3,^8.0^1^0,^1^5]tritriacontan-30-yl]oxy}oxan-3-yl 2-methylbut-2-enoate
• 别名: Jalapin; Scammonium; Scammonin

登记号

• CAS号: 131747-25-6
• PubChem SID: 162223699
• PubChem CID: 71308269; 6444009
• 维基百科标题: Scammonin

理论计算性质

• Acid pKa: 12.041406
• 质子受体: 18
• 质子供体: 7
• LogD (pH = 5.5): 5.933876
• LogD (pH = 7.4): 5.933866
• Log P: 5.933876
• 摩尔折射率: 247.0667 cm^3
• 极化性: 101.47055 Å^3
• 极化表面积: 294.35 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 安全公开号: R