sodium (2R,3S,4S)-4-[(7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate

• ChemBase编号: 119445
• 分子式: C36H61NaO11
• 平均质量: 692.85271
• 单一同位素质量: 692.41115705
• SMILES: C12(O[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])C)OC)C)[C@@H]([C@H](C1)O)C)OC([C@@H]1O[C@]([C@@H]3O[C@@H]([C@H]4O[C@@]([C@@H](C[C@@H]4C)C)(O)CO)C[C@@H]3C)(CC1)CC)(CC2)C.[Na+]
• Canonical SMILES: CO[C@@H]([C@@H]([C@H]1OC2(CCC(O2)(C)[C@H]2CC[C@@](O2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@H](C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/q;+1/p-1/t19-,20-,21+,22+,23-,24+,25-,26+,27+,28-,29-,30-,31+,33?,34-,35?,36-;/m0./s1
• InChIKey: XOIQMTLWECTKJL-TVQBLREMSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2R,3S,4S)-4-[(7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
• IUPAC传统名: sodium (2R,3S,4S)-4-[(7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
• 别名: sodium (2R,3S,4S)-4-((2S,7S,8R,9S)-2-((2S,2'R,3'S,5R,5'R)-2-ethyl-5'-((2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)-3'-methyloctahydro-[2,2'-bifuran]-5-yl)-9-hydroxy- 2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2 -methylpentanoate

登记号

• PubChem SID: 162107817
• PubChem CID: 23683209

理论计算性质

• Acid pKa: 4.23616
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 3.5317411
• LogD (pH = 7.4): 1.8076522
• Log P: 4.816267
• 摩尔折射率: 183.2169 cm^3
• 极化性: 69.90572 Å^3
• 极化表面积: 156.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Na+