(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[(6R,7S,9S,13S,18S)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 217118
• 分子式: C51H86O23
• 平均质量: 1067.21474
• 单一同位素质量: 1066.55598901
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(O[C@H]5[C@@H]([C@H]([C@H](O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)[C@H](O5)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)CC4)CC3)C)CC2)CC2C1[C@@H]([C@](O2)(CCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2)CCC2C3CC[C@]3(C2CC2C3[C@H](C)[C@@](O2)(O)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C51H86O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-41(63)38(60)35(57)30(17-53)70-47)42(64)43(31(18-54)71-48)72-46-40(62)36(58)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3/t20?,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+/m0/s1
• InChIKey: YLKFQDKSCLMOGF-COOXGBBASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[(6R,7S,9S,13S,18S)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-16-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[(6R,7S,9S,13S,18S)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-16-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164273028
• PubChem CID: 16407241

理论计算性质

• Acid pKa: 11.505352
• 质子受体: 23
• 质子供体: 14
• LogD (pH = 5.5): -1.8652517
• LogD (pH = 7.4): -1.8652853
• Log P: -1.8652513
• 摩尔折射率: 251.0355 cm^3
• 极化性: 103.54419 Å^3
• 极化表面积: 366.29 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds