(1R,2R,7S,13R,14R,16S,19R,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione

• ChemBase编号: 304655
• 分子式: C26H28O10
• 平均质量: 500.49452
• 单一同位素质量: 500.1682471
• SMILES: [C@]123C(=C(C(=O)[C@@]4([C@@H]1C[C@@H]([C@@]1([C@@]54[C@@H](C(=O)O[C@H]1c1cocc1)O5)C)O)C)O)C(O[C@H]2CC(=O)OC3)(C)C
• Canonical SMILES: O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3C[C@H](O)[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C
• InChI: InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12-,13-,14-,19-,20+,23-,24-,25-,26-/m0/s1
• InChIKey: GVZAWWJSPGIYFX-MLAPLXGTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,7S,13R,14R,16S,19R,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docos-10-ene-5,12,17-trione
• IUPAC传统名: (1R,2R,7S,13R,14R,16S,19R,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docos-10-ene-5,12,17-trione
• 别名: 12α-Hydroxyevodol

登记号

• CAS号: 120722-04-5

理论计算性质

• Acid pKa: 7.7867975
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.73760444
• LogD (pH = 7.4): 0.5905536
• Log P: 0.73984176
• 摩尔折射率: 118.9518 cm^3
• 极化性: 47.554092 Å^3
• 极化表面积: 145.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Cryst.