5-[(2R,3R)-4-[(2S,3S)-4-[(2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

• ChemBase编号: 126394
• 分子式: C56H44O13
• 平均质量: 924.94076
• 单一同位素质量: 924.27819147
• SMILES: Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2[C@H]1c1cc(O)cc(O)c1)[C@H]1c2c(O[C@@H]1c1ccc(O)cc1)cc(O)cc2[C@@H]1[C@H](c2cc(O)cc(O)c2)[C@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(cc(c2)O)[C@H]1[C@@H](O[C@@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)c1ccc(cc1)O
• InChI: InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-26,47-48,51-66H/t47-,48+,51-,52+,53+,54-,55-,56+/m1/s1
• InChIKey: RAUCCLKIJHMTND-HFRYPGABSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R)-4-[(2S,3S)-4-[(2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• IUPAC传统名: 5-[(2R,3R)-4-[(2S,3S)-4-[(2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• 别名: Carasinol B

登记号

• CAS号: 777857-86-0
• PubChem SID: 162220728
• PubChem CID: 11309056
• Chemspider ID: 9484024
• 维基百科标题: Carasinol_B

理论计算性质

• Acid pKa: 8.598801
• 质子受体: 13
• 质子供体: 10
• LogD (pH = 5.5): 10.390852
• LogD (pH = 7.4): 10.364036
• Log P: 10.391196
• 摩尔折射率: 255.3057 cm^3
• 极化性: 97.78389 Å^3
• 极化表面积: 229.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false