7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

• ChemBase编号: 126447
• 分子式: C27H20O18
• 平均质量: 632.4369
• 单一同位素质量: 632.0649638
• SMILES: c1c2c(c(c(c1O)O)O)c1c3c(c(c(c1O)O)O)c1c4c(c(c(c1O)O)O)C(C(C(C(C(OC2=O)CO)O)OC3=O)OC4=O)O
• Canonical SMILES: OCC1OC(=O)c2cc(O)c(c(c2c2c3C(=O)OC(C1O)C1OC(=O)c4c(C1O)c(O)c(c(c4c3c(c(c2O)O)O)O)O)O)O
• InChI: InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2
• InChIKey: PPUHUWSVCUJGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^2,^6.0^5,^1^0.0^1^1,^2^8.0^1^6,^2^1]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
• IUPAC传统名: castalin
• 别名: Castalin

登记号

• CAS号: 19086-75-0
• PubChem SID: 162220781
• PubChem CID: 99973
• 维基百科标题: Castalin

理论计算性质

• Acid pKa: 7.2434616
• 质子受体: 15
• 质子供体: 12
• LogD (pH = 5.5): -0.425
• LogD (pH = 7.4): -0.9109607
• Log P: -0.41725373
• 摩尔折射率: 142.0789 cm^3
• 极化性: 56.610855 Å^3
• 极化表面积: 321.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false