6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,14,16(21),17-octaen-13-one

• ChemBase编号: 305673
• 分子式: C30H30O7
• 平均质量: 502.555
• 单一同位素质量: 502.1991533
• SMILES: c12c(c(c3c(c1CC=C(C)C)oc1c(c3=O)C(Oc3c1cc(c(c3)O)O)C=C(C)C)O)C=CC(O2)(C)C
• Canonical SMILES: CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c3cc(O)c(cc3OC(c1c2=O)C=C(C)C)O)O)C
• InChI: InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3
• InChIKey: ZZPIXEJZTXAVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),3(12),4(9),5,7,14,16(21),17-octaen-13-one
• IUPAC传统名: 6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),3(12),4(9),5,7,14,16(21),17-octaen-13-one
• 别名: Cycloheterophyllin

登记号

• CAS号: 36545-53-6

理论计算性质

• Acid pKa: 7.171869
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 6.223501
• LogD (pH = 7.4): 5.796893
• Log P: 6.232578
• 摩尔折射率: 144.6722 cm^3
• 极化性: 53.95004 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder