(2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,5S,7R,10R,11S,13S,14R,15R)-11,13-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate

• ChemBase编号: 219047
• 分子式: C49H76O20
• 平均质量: 985.11574
• 单一同位素质量: 984.49299483
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)[C@H](C2)O)(CC[C@@H]2[C@@]3([C@@H](C[C@@H](O[C@@H]4O[C@@H]([C@H]([C@H](C4)O)O[C@@H]4O[C@@H]([C@H]([C@H](C4)O)O[C@@H]4O[C@@H]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@H](C4)OC(=O)C)C)C)C)CC3)CC[C@@H]12)C)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1
• InChIKey: XVAPNQFQPDAROQ-CAPSWCROSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,5S,7R,10R,11S,13S,14R,15R)-11,13-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate
• IUPAC传统名: (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,5S,7R,10R,11S,13S,14R,15R)-11,13-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate

登记号

• PubChem SID: 164274957
• PubChem CID: 72604

理论计算性质

• Acid pKa: 6.8310237
• 质子受体: 18
• 质子供体: 8
• LogD (pH = 5.5): 0.8664389
• LogD (pH = 7.4): 0.21535344
• Log P: 0.8862227
• 摩尔折射率: 234.831 cm^3
• 极化性: 96.60534 Å^3
• 极化表面积: 288.28 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds