5-[(5R,6R,10S,11S)-10-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,11-bis(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-6-yl]benzene-1,3-diol

• ChemBase编号: 127436
• 分子式: C56H42O11
• 平均质量: 890.92608
• 单一同位素质量: 890.27271216
• SMILES: Oc1cc([C@H]2[C@H](c3ccc(O)cc3)Oc3cc4c([C@H](c5cccc6c5[C@@H](c5cc(O)cc(O)c5)[C@H](c5ccc(O)cc5)O6)[C@@H](c5ccc(O)cc5)O4)c(/C=C/c4ccc(O)cc4)c23)cc(O)c1
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cccc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(/C=C/c1ccc(cc1)O)c1c(c2)O[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O
• InChI: InChI=1S/C56H42O11/c57-35-13-4-29(5-14-35)6-21-44-51-46(66-55(31-9-17-37(59)18-10-31)49(51)34-24-41(63)27-42(64)25-34)28-47-52(44)53(56(67-47)32-11-19-38(60)20-12-32)43-2-1-3-45-50(43)48(33-22-39(61)26-40(62)23-33)54(65-45)30-7-15-36(58)16-8-30/h1-28,48-49,53-64H/t48-,49-,53+,54+,55+,56-/m1/s1
• InChIKey: AZTITUGYPXKUCV-UTJWROFESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5R,6R,10S,11S)-10-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,11-bis(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,7-trien-6-yl]benzene-1,3-diol
• IUPAC传统名: 5-[(5R,6R,10S,11S)-10-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,11-bis(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,7-trien-6-yl]benzene-1,3-diol
• 别名: Flexuosol A

登记号

• CAS号: 205440-11-5
• PubChem SID: 162221757
• PubChem CID: 71308201
• 维基百科标题: Flexuosol_A

理论计算性质

• Acid pKa: 8.5823345
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): 11.3799095
• LogD (pH = 7.4): 11.352062
• Log P: 11.380267
• 摩尔折射率: 253.2266 cm^3
• 极化性: 96.5315 Å^3
• 极化表面积: 189.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false