(2S,7S,10R,14S,15S)-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate

• ChemBase编号: 205144
• 分子式: C22H34O3
• 平均质量: 346.50356
• 单一同位素质量: 346.25079495
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CC[C@@]1(OC(=O)C)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(C)OC(=O)C)C)C
• InChI: InChI=1S/C22H34O3/c1-14(23)25-22(4)12-9-19-17-6-5-15-13-16(24)7-10-20(15,2)18(17)8-11-21(19,22)3/h15,17-19H,5-13H2,1-4H3/t15-,17+,18?,19?,20-,21-,22-/m0/s1
• InChIKey: YKEIELWRIARSQU-IMUASLHGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,10R,14S,15S)-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate
• IUPAC传统名: (2S,7S,10R,14S,15S)-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate

登记号

• PubChem SID: 164261054
• PubChem CID: 16401304

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.13296
• LogD (pH = 7.4): 4.13296
• Log P: 4.13296
• 摩尔折射率: 97.3928 cm^3
• 极化性: 39.169304 Å^3
• 极化表面积: 43.37 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