(1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-6,9,11,14-tetrahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecan-12-yl acetate

• ChemBase编号: 304930
• 分子式: C22H34O7
• 平均质量: 410.50116
• 单一同位素质量: 410.23045343
• SMILES: [C@@]12([C@@H]3[C@@]4([C@@]5([C@H]([C@H]1O[C@]([C@]2([C@@]([C@@H]3OC(=O)C)(O)C(C)C)C)(C4)O)[C@@H](CC5)C)O)C)O
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H]2[C@@]3([C@@]([C@@]1(O)C(C)C)(C)[C@@]1(C[C@@]2(C)[C@@]2([C@H]([C@H]3O1)[C@@H](CC2)C)O)O)O
• InChI: InChI=1S/C22H34O7/c1-10(2)21(26)16(28-12(4)23)14-17(5)9-20(25)18(21,6)22(14,27)15(29-20)13-11(3)7-8-19(13,17)24/h10-11,13-16,24-27H,7-9H2,1-6H3/t11-,13+,14+,15-,16-,17-,18+,19-,20+,21-,22-/m1/s1
• InChIKey: QJXAJRFNNAPCCG-JJANDOEFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-6,9,11,14-tetrahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0^2,^6.0^7,^1^3.0^1^0,^1^4]pentadecan-12-yl acetate
• IUPAC传统名: (1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-6,9,11,14-tetrahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0^2,^6.0^7,^1^3.0^1^0,^1^4]pentadecan-12-yl acetate
• 别名: BBP01281

理论计算性质

• Acid pKa: 11.4409485
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.43610644
• LogD (pH = 7.4): 0.43606743
• Log P: 0.43610692
• 摩尔折射率: 101.5033 cm^3
• 极化性: 41.641613 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder