(2S,10S,14S,15S)-14-acetyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 206223
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC(=O)CC4)CC3)CO)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: OC[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@]2(C1CC[C@@H]2C(=O)C)C
• InChI: InChI=1S/C21H30O3/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h11,16-19,22H,3-10,12H2,1-2H3/t16-,17+,18?,19?,20+,21+/m0/s1
• InChIKey: FIHWBGCIKMXLBI-HQKPLCHESA-N

名称和登记号

名称

• IUPAC标准名: (2S,10S,14S,15S)-14-acetyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (2S,10S,14S,15S)-14-acetyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

登记号

• PubChem SID: 164262133
• PubChem CID: 16401556

理论计算性质

• Acid pKa: 18.65398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8678334
• LogD (pH = 7.4): 2.8678331
• Log P: 2.8678331
• 摩尔折射率: 94.48 cm^3
• 极化性: 37.013763 Å^3
• 极化表面积: 54.37 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