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

• ChemBase编号: 213408
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNCC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H33NO4/c1-15-5-4-11-23(2)13-19-20(21-24(15,23)29-21)18(22(26)28-19)14-25-12-10-16-6-8-17(27-3)9-7-16/h6-9,15,18-21,25H,4-5,10-14H2,1-3H3/t15-,18?,19+,20+,21?,23+,24?/m0/s1
• InChIKey: RWBIPIUHWVWIJW-MIMHXCGISA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-5-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (4R,8R,10R,14S)-5-({[2-(4-methoxyphenyl)ethyl]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: 164269318
• PubChem CID: 16405031

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.317941
• LogD (pH = 7.4): 1.2844796
• Log P: 3.5113676
• 摩尔折射率: 109.8578 cm^3
• 极化性: 44.143803 Å^3
• 极化表面积: 56.79 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