(2S,5R,7S,10S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-17-one

• ChemBase编号: 205654
• 分子式: C21H32O3
• 平均质量: 332.47698
• 单一同位素质量: 332.23514488
• SMILES: [C@]12(C([C@H]3C([C@@]4([C@@H](CC3)C[C@@H](CC4)O)C)C(=O)C1)CC[C@@H]2C(=O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2C(=O)C[C@]2(C1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17?,19?,20-,21+/m0/s1
• InChIKey: DUHUCHOQIDJXAT-DSVXOZMRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R,7S,10S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-one
• IUPAC传统名: (2S,5R,7S,10S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-one

登记号

• PubChem SID: 164261564
• PubChem CID: 16401421

理论计算性质

• Acid pKa: 18.296383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0636873
• LogD (pH = 7.4): 3.0636873
• Log P: 3.0636873
• 摩尔折射率: 93.574 cm^3
• 极化性: 37.255684 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds