(1R,3S,4R,8R,10R,14S)-5-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 203823
• 分子式: C24H33NO5
• 平均质量: 415.52252
• 单一同位素质量: 415.23587316
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN(CC(c1ccc(cc1)O)O)C
• Canonical SMILES: CN(CC(c1ccc(cc1)O)O)CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H33NO5/c1-14-5-4-10-23(2)11-19-20(21-24(14,23)30-21)17(22(28)29-19)12-25(3)13-18(27)15-6-8-16(26)9-7-15/h6-9,14,17-21,26-27H,4-5,10-13H2,1-3H3/t14-,17?,18?,19+,20+,21-,23+,24-/m0/s1
• InChIKey: ZQBIQCRWJCAJDC-YCAPZJPPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (1R,3S,4R,8R,10R,14S)-5-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164259733
• PubChem CID: 16400953

理论计算性质

• Acid pKa: 9.565327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2858941
• LogD (pH = 7.4): 1.3694332
• Log P: 2.4754674
• 摩尔折射率: 111.8777 cm^3
• 极化性: 44.77526 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds