2-chloro-N-[(2S,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]acetamide

• ChemBase编号: 189250
• 分子式: C21H34ClNO2
• 平均质量: 367.95316
• 单一同位素质量: 367.22780701
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CC[C@H]1NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)N[C@@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C21H34ClNO2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(23-19(25)12-22)21(16,2)10-8-17(15)20/h13-18,24H,3-12H2,1-2H3,(H,23,25)/t13-,14?,15?,16?,17?,18+,20-,21-/m0/s1
• InChIKey: HJBLTJMKWABGPD-ULDSNFROSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(2S,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]acetamide
• IUPAC传统名: 2-chloro-N-[(2S,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]acetamide

登记号

• PubChem SID: 164245160
• PubChem CID: 16397285

理论计算性质

• Acid pKa: 13.550178
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4530654
• LogD (pH = 7.4): 3.4530652
• Log P: 3.4530654
• 摩尔折射率: 100.4857 cm^3
• 极化性: 40.144634 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 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