(1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol

• ChemBase编号: 127721
• 分子式: C56H42O12
• 平均质量: 906.92548
• 单一同位素质量: 906.26762678
• SMILES: Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc3c2[C@H]1c1cc(O)cc(O)c1[C@@H](c1ccc(O)cc1)C3[C@H]1[C@H](c2ccc(O)cc2)c2c(cc(O)cc2O)[C@@H]2c3c1cc(O)cc3O[C@H]2c1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)[C@H]1C([C@H]2[C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@@H]3c4c2cc(O)cc4O[C@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@@H](O3)c1ccc(cc1)O
• InChI: InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52?,53-,54-,55+,56+/m1/s1
• InChIKey: YQQUILZPDYJDQJ-KLIIVJQHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^2,^7.0^1^4,^1^7]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^2,^7.0^1^4,^1^7]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol
• IUPAC传统名: (1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^2,^7.0^1^4,^1^7]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^2,^7.0^1^4,^1^7]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol
• 别名: Hopeaphenol

登记号

• CAS号: 17912-85-5
• PubChem SID: 162222039
• PubChem CID: 71308218; 495605
• Chemspider ID: 10277817
• 维基百科标题: Hopeaphenol

理论计算性质

• Acid pKa: 8.690629
• 质子受体: 12
• 质子供体: 10
• LogD (pH = 5.5): 10.430083
• LogD (pH = 7.4): 10.408346
• Log P: 10.430362
• 摩尔折射率: 253.11 cm^3
• 极化性: 96.20743 Å^3
• 极化表面积: 220.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false