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

• ChemBase编号: 188228
• 分子式: C20H33NO5
• 平均质量: 367.47972
• 单一同位素质量: 367.23587316
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN(CC(OC)OC)C
• Canonical SMILES: COC(CN(CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)C)OC
• InChI: InChI=1S/C20H33NO5/c1-12-7-6-8-19(2)9-14-16(17-20(12,19)26-17)13(18(22)25-14)10-21(3)11-15(23-4)24-5/h12-17H,6-11H2,1-5H3/t12-,13?,14+,16+,17-,19+,20-/m0/s1
• InChIKey: VDNOZODENXPGDB-XMQHIZTBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[(2,2-dimethoxyethyl)(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-{[(2,2-dimethoxyethyl)(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: 164244138
• PubChem CID: 16397010

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.617386
• LogD (pH = 7.4): 1.1310823
• Log P: 2.2708795
• 摩尔折射率: 96.1463 cm^3
• 极化性: 39.04982 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds