methyl 2-[(1S,2S,5S,6R,10S,11R,13R,14R,16S)-2,10-dihydroxy-6-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate

• ChemBase编号: 305074
• 分子式: C27H34O11
• 平均质量: 534.55226
• 单一同位素质量: 534.21011191
• SMILES: [C@@H]1(C([C@H]2[C@H]3C[C@@]4([C@@]([C@]1(C3=O)C)(CC[C@@]1([C@]4(CC(=O)O[C@H]1C1=CC(=O)OC1O)O)C)O)O2)(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@]34[C@]([C@@]1(C)C(=O)[C@@H]2C3)(O)CC[C@@]1([C@@]4(O)CC(=O)O[C@H]1C1=CC(=O)OC1O)C
• InChI: InChI=1S/C27H34O11/c1-22(2)14(9-15(28)35-5)24(4)18(31)13-10-27(38-19(13)22)25(24,33)7-6-23(3)20(12-8-16(29)37-21(12)32)36-17(30)11-26(23,27)34/h8,13-14,19-21,32-34H,6-7,9-11H2,1-5H3/t13-,14-,19+,20-,21?,23-,24+,25-,26-,27-/m0/s1
• InChIKey: RVJWKNBOZSMEFY-UTKUPWECSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1S,2S,5S,6R,10S,11R,13R,14R,16S)-2,10-dihydroxy-6-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1^1^1,^1^4.0^2,^1^1.0^5,^1^0]octadecan-16-yl]acetate
• IUPAC传统名: methyl 2-[(1S,2S,5S,6R,10S,11R,13R,14R,16S)-2,10-dihydroxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1^1^1,^1^4.0^2,^1^1.0^5,^1^0]octadecan-16-yl]acetate
• 别名: BBP01460

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 5.3048563
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.1735045
• LogD (pH = 7.4): -1.4981537
• Log P: 0.58274835
• 摩尔折射率: 125.4848 cm^3
• 极化性: 51.02925 Å^3
• 极化表面积: 165.89 Å^2
• 可自由旋转的化学键: 4

分子性质

理化性质

• 外观: Powder