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

• ChemBase编号: 191230
• 分子式: C27H37NO5
• 平均质量: 455.58638
• 单一同位素质量: 455.26717329
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C27H37NO5/c1-15-7-6-9-26(3)13-22-23(24-27(15,26)33-24)19(25(29)32-22)14-28-10-8-17-11-20(30-4)21(31-5)12-18(17)16(28)2/h11-12,15-16,19,22-24H,6-10,13-14H2,1-5H3/t15-,16-,19?,22+,23+,24-,26+,27-/m0/s1
• InChIKey: ZFZHYNHHVLSRHQ-YSNWMOQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]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-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164247140
• PubChem CID: 16397630

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1938472
• LogD (pH = 7.4): 2.9660113
• Log P: 3.9045465
• 摩尔折射率: 124.5891 cm^3
• 极化性: 49.61874 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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