2-{11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl}acetic acid

• ChemBase编号: 220746
• 分子式: C32H48O9
• 平均质量: 576.71812
• 单一同位素质量: 576.32983312
• SMILES: C12(C(C(C3=CC(=O)OC3)C(C2)CC(=O)O)(CCC2C3(C(CC(OC4OC(C(C(C4)OC)O)C)CC3)CCC12)C)C)O
• Canonical SMILES: COC1CC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)CC(=O)O)C)C)OC(C1O)C
• InChI: InChI=1S/C32H48O9/c1-17-29(36)24(38-4)14-27(40-17)41-21-7-9-30(2)20(13-21)5-6-23-22(30)8-10-31(3)28(19-12-26(35)39-16-19)18(11-25(33)34)15-32(23,31)37/h12,17-18,20-24,27-29,36-37H,5-11,13-16H2,1-4H3,(H,33,34)
• InChIKey: KDOFJEYFCOARTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl}acetic acid
• IUPAC传统名: {11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl}acetic acid

登记号

• PubChem SID: 164276656
• PubChem CID: 42648656

理论计算性质

• Acid pKa: 4.3986816
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.1567667
• LogD (pH = 7.4): -0.033797253
• Log P: 3.2985394
• 摩尔折射率: 148.5657 cm^3
• 极化性: 59.73275 Å^3
• 极化表面积: 131.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds