(1R,4R,5S,17R,18S,19S,20S)-8,18,19,20-tetrahydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-7,9-dimethoxy-2,15,21-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-6,8,10,12-tetraen-14-one

• ChemBase编号: 304931
• 分子式: C28H32O13
• 平均质量: 576.54588
• 单一同位素质量: 576.18429108
• SMILES: c1(c(c(c2c(c1)C=C1[C@@H]([C@H]2c2cc(c(c(c2)OC)O)OC)CO[C@H]2[C@H]([C@H]([C@@H]([C@H](COC1=O)O2)O)O)O)OC)O)OC
• Canonical SMILES: COc1cc2C=C3C(=O)OC[C@@H]4O[C@@H](OC[C@@H]3[C@H](c2c(c1O)OC)c1cc(OC)c(c(c1)OC)O)[C@H]([C@H]([C@@H]4O)O)O
• InChI: InChI=1S/C28H32O13/c1-35-15-7-12(8-16(36-2)21(15)29)19-14-9-40-28-25(33)24(32)22(30)18(41-28)10-39-27(34)13(14)5-11-6-17(37-3)23(31)26(38-4)20(11)19/h5-8,14,18-19,22,24-25,28-33H,9-10H2,1-4H3/t14-,18?,19+,22+,24-,25-,28?/m0/s1
• InChIKey: OGTVRNYCHVLJKF-RRTNZVIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R,5S,17R,18S,19S,20S)-8,18,19,20-tetrahydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-7,9-dimethoxy-2,15,21-trioxatetracyclo[15.3.1.0^4,^1^3.0^6,^1^1]henicosa-6,8,10,12-tetraen-14-one
• IUPAC传统名: (1R,4R,5S,17R,18S,19S,20S)-8,18,19,20-tetrahydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-7,9-dimethoxy-2,15,21-trioxatetracyclo[15.3.1.0^4,^1^3.0^6,^1^1]henicosa-6,8,10,12-tetraen-14-one
• 别名: BBP01282

理论计算性质

• Acid pKa: 9.039377
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 0.8194781
• LogD (pH = 7.4): 0.80976987
• Log P: 0.8196026
• 摩尔折射率: 140.4356 cm^3
• 极化性: 55.127426 Å^3
• 极化表面积: 182.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder