(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-eneoxy]-4-{[(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: 183852
• 分子式: C45H72O17
• 平均质量: 885.04298
• 单一同位素质量: 884.47695084
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](O[C@H]3[C@@H]([C@@H](O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)[C@@H]([C@H](O3)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC4)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4C3CC[C@]3(C4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25?,26?,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
• InChIKey: DAIAMOGGSOXZSO-NQRZYOIOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'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]icosan]-18'-eneoxy]-4-{[(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,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'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]icosan]-18'-eneoxy]-4-{[(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: 164239762
• PubChem CID: 16395813

理论计算性质

• Acid pKa: 11.884674
• 质子受体: 17
• 质子供体: 9
• LogD (pH = 5.5): 0.6617083
• LogD (pH = 7.4): 0.6616943
• Log P: 0.6617085
• 摩尔折射率: 215.9621 cm^3
• 极化性: 88.2206 Å^3
• 极化表面积: 255.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds