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

• ChemBase编号: 192832
• 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)CNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCC2C(=O)O[C@H]3[C@@H]2[C@@H]2O[C@@]42[C@](C3)(C)CCC[C@@H]4C)ccc1OC
• InChI: InChI=1S/C24H33NO5/c1-14-6-5-9-23(2)11-19-20(21-24(14,23)30-21)16(22(26)29-19)13-25-12-15-7-8-17(27-3)18(10-15)28-4/h7-8,10,14,16,19-21,25H,5-6,9,11-13H2,1-4H3/t14-,16?,19+,20+,21-,23+,24-/m0/s1
• InChIKey: KVOCPNUEOLEVNM-XKPVRHFXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-({[(3,4-dimethoxyphenyl)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-({[(3,4-dimethoxyphenyl)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: 164248742
• PubChem CID: 16397920

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008507401
• LogD (pH = 7.4): 1.4012047
• Log P: 3.065035
• 摩尔折射率: 111.566 cm^3
• 极化性: 44.90512 Å^3
• 极化表面积: 66.02 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