2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,4'S,5R,7'S,8'R,9'S,12'S,13'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]oxy]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: 185905
• 分子式: C56H92O27
• 平均质量: 1197.31348
• 单一同位素质量: 1196.58259768
• SMILES: [C@@]12(C([C@H]3[C@@H]([C@@]4([C@H](CC(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)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H](C1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: OCC1OC(OC2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3(C2C[C@H]2[C@@H]3[C@H](C)C3(O2)CC[C@H](CO3)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/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21-,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?/m1/s1
• InChIKey: QERHBVOJJKVACB-UAMQNYIFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,4'S,5R,7'S,8'R,9'S,12'S,13'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]oxy]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,4'S,5R,7'S,8'R,9'S,12'S,13'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]oxy]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: 164241815
• PubChem CID: 16396405

理论计算性质

• Acid pKa: 11.67625
• 质子受体: 27
• 质子供体: 15
• LogD (pH = 5.5): -2.8909585
• LogD (pH = 7.4): -2.8909814
• Log P: -2.8909583
• 摩尔折射率: 275.5199 cm^3
• 极化性: 114.17689 Å^3
• 极化表面积: 414.21 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: Genuine Natural Compounds