(1S,3R,7R,10S,13R,14S,18R,19R)-18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1-hydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione

• ChemBase编号: 304244
• 分子式: C29H40O9
• 平均质量: 532.6225
• 单一同位素质量: 532.26723286
• SMILES: [C@@]123[C@@H](CC[C@H]4[C@@](C1)(C[C@H]1[C@@H]4OC(=O)C[C@@]1(C)C1OC4(CC1C)OC(=O)C(C4)C)O)C(O[C@@H]2CC(=O)O3)(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H]([C@](C1)(C)C1OC3(CC1C)CC(C(=O)O3)C)C[C@]1([C@@H]2CC[C@@H]2[C@@]3(C1)OC(=O)C[C@H]3OC2(C)C)O
• InChI: InChI=1S/C29H40O9/c1-14-9-28(10-15(2)24(32)38-28)37-23(14)26(5)12-21(31)34-22-16-6-7-18-25(3,4)35-19-8-20(30)36-29(18,19)13-27(16,33)11-17(22)26/h14-19,22-23,33H,6-13H2,1-5H3/t14?,15?,16-,17+,18+,19-,22-,23?,26-,27+,28?,29-/m1/s1
• InChIKey: NYNYVFFKZNIBQA-XWVNTXGXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,7R,10S,13R,14S,18R,19R)-18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1-hydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0^3,^7.0^3,^1^0.0^1^4,^1^9]icosane-5,16-dione
• IUPAC传统名: (1S,3R,7R,10S,13R,14S,18R,19R)-18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1-hydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0^3,^7.0^3,^1^0.0^1^4,^1^9]icosane-5,16-dione
• 别名: BBP00369

理论计算性质

• Acid pKa: 14.354712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1286342
• LogD (pH = 7.4): 2.128634
• Log P: 2.1286342
• 摩尔折射率: 130.9558 cm^3
• 极化性: 53.478195 Å^3
• 极化表面积: 117.59 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: Powder