(2S,4R,14S,15S)-14-hydroxy-14-(methoxymethyl)-2,4,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 210518
• 分子式: C22H36O3
• 平均质量: 348.51944
• 单一同位素质量: 348.26644501
• SMILES: [C@@]12(C3C(C4[C@@]([C@](CC4)(O)COC)(CC3)C)CCC2CC(=O)[C@@H](C1)C)C
• Canonical SMILES: COC[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)C[C@@H](C)C(=O)C2
• InChI: InChI=1S/C22H36O3/c1-14-12-20(2)15(11-19(14)23)5-6-16-17(20)7-9-21(3)18(16)8-10-22(21,24)13-25-4/h14-18,24H,5-13H2,1-4H3/t14-,15?,16?,17?,18?,20+,21+,22-/m1/s1
• InChIKey: VBAOKHVYDOQJSK-NXHWENPASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R,14S,15S)-14-hydroxy-14-(methoxymethyl)-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (2S,4R,14S,15S)-14-hydroxy-14-(methoxymethyl)-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

登记号

• PubChem SID: 164266428
• PubChem CID: 16403330

理论计算性质

• Acid pKa: 13.610612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.831037
• LogD (pH = 7.4): 3.8310368
• Log P: 3.831037
• 摩尔折射率: 99.1107 cm^3
• 极化性: 39.716045 Å^3
• 极化表面积: 46.53 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