5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-[(2-methylbutanoyl)oxy]-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl 2-methylbut-2-enoate

• ChemBase编号: 127209
• 分子式: C30H42O10
• 平均质量: 562.64848
• 单一同位素质量: 562.27779754
• SMILES: O=C1C2(O)C(O)C3(C(C4C(C2C=C1C)(O)C(C)C(OC(=O)/C(=C\C)/C)C1(OC(=O)C(C)CC)C(C)(C)C41)O3)CO
• Canonical SMILES: CCC(C(=O)OC12C(OC(=O)/C(=C\C)/C)C(C)C3(C(C1C2(C)C)C1OC1(CO)C(C1(C3C=C(C1=O)C)O)O)O)C
• InChI: InChI=1S/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3
• InChIKey: YLQZMOUMDYVSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-[(2-methylbutanoyl)oxy]-7-oxo-3-oxapentacyclo[9.5.0.0^2,^4.0^6,^1^0.0^1^4,^1^6]hexadec-8-en-13-yl 2-methylbut-2-enoate
• IUPAC传统名: 5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-[(2-methylbutanoyl)oxy]-7-oxo-3-oxapentacyclo[9.5.0.0^2,^4.0^6,^1^0.0^1^4,^1^6]hexadec-8-en-13-yl 2-methylbut-2-enoate
• 别名: EBC-46

登记号

• PubChem SID: 162221531
• PubChem CID: 71308188; 23627739
• 维基百科标题: EBC-46

理论计算性质

• Acid pKa: 11.644242
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.1728182
• LogD (pH = 7.4): 2.1727936
• Log P: 2.1728184
• 摩尔折射率: 142.0453 cm^3
• 极化性: 56.76206 Å^3
• 极化表面积: 163.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: injected