[(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

• ChemBase编号: 128795
• 分子式: C23H28O11
• 平均质量: 480.46182
• 单一同位素质量: 480.16316172
• SMILES: O=C(OC[C@]12[C@@H]3[C@]4(O)O[C@H]1O[C@@](C4)([C@@]2(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3)C)c1ccccc1
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
• InChIKey: YKRGDOXKVOZESV-WRJNSLSBSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^2,^5.0^3,^8]decan-2-yl]methyl benzoate
• IUPAC传统名: paeoniflorin
• 别名: Paeonia moutan; Paeony root; Peoniflorin; Paeoniflorin

登记号

• CAS号: 23180-57-6
• PubChem SID: 162223099
• PubChem CID: 442534
• Chemspider ID: 390957
• 维基百科标题: Paeoniflorin

理论计算性质

• Acid pKa: 11.543816
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -0.38655037
• LogD (pH = 7.4): -0.38658112
• Log P: -0.38654998
• 摩尔折射率: 109.3037 cm^3
• 极化性: 44.8915 Å^3
• 极化表面积: 164.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true