1-[(2R,5S,10S,13R,14S,15S)-5-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethan-1-one

• ChemBase编号: 204124
• 分子式: C22H34O2
• 平均质量: 330.50416
• 单一同位素质量: 330.25588033
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C[C@H]([C@@H]1C(=O)C)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]([C@@H]2C(=O)C)C)C)C1)C
• InChI: InChI=1S/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,13,16-20,24H,6-12H2,1-4H3/t13-,16+,17-,18?,19?,20-,21+,22+/m1/s1
• InChIKey: XXSFRYVGIQYVIQ-WTULRKKISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,5S,10S,13R,14S,15S)-5-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,5S,10S,13R,14S,15S)-5-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethanone

登记号

• PubChem SID: 164260034
• PubChem CID: 16401062

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8683774
• LogD (pH = 7.4): 3.8683774
• Log P: 3.8683774
• 摩尔折射率: 98.3053 cm^3
• 极化性: 38.79139 Å^3
• 极化表面积: 37.3 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: Rare Derivatives of Natural Compounds