2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'R,15'R,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 206348
• 分子式: C56H92O29
• 平均质量: 1229.31228
• 单一同位素质量: 1228.57242692
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC5C(C(C(OC6C(C(OC7C(C(C(CO7)O)O)O)C(C(O6)CO)O)OC6C(C(OC7C(C(C(C(O7)CO)O)O)O)C(C(O6)CO)O)O)C(O5)CO)O)O)[C@@H](C4)O)C(C3)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: OCC1OC(O[C@H]2C[C@@H]3C(O)C[C@@H]4C([C@]3(C[C@H]2O)C)CC[C@]2(C4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CCC(CO2)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1OCC(C(C1O)O)O)O)O)O
• InChI: InChI=1S/C56H92O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)78-52)82-51-42(71)39(68)36(65)30(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21+,22?,23?,24+,25?,26+,27?,28-,29-,30?,31?,32?,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54-,55+,56+/m0/s1
• InChIKey: QBIKOFFLVHAXAD-XMQWUCHESA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'R,15'R,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'R,15'R,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164262258
• PubChem CID: 16401588

理论计算性质

• Acid pKa: 11.676212
• 质子受体: 29
• 质子供体: 17
• LogD (pH = 5.5): -5.274627
• LogD (pH = 7.4): -5.2746496
• Log P: -5.2746267
• 摩尔折射率: 278.4739 cm^3
• 极化性: 115.55539 Å^3
• 极化表面积: 454.67 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds