(2S,5S,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 2-bromoacetate

• ChemBase编号: 184390
• 分子式: C25H35BrO5
• 平均质量: 495.4464
• 单一同位素质量: 494.16678622
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3(C(C[C@@H](OC(=O)CBr)CC3)CCC12)C)C)O
• Canonical SMILES: BrCC(=O)O[C@H]1CC[C@]2(C(C1)CCC1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C25H35BrO5/c1-23-8-5-17(31-22(28)13-26)12-16(23)3-4-20-19(23)6-9-24(2)18(7-10-25(20,24)29)15-11-21(27)30-14-15/h11,16-20,29H,3-10,12-14H2,1-2H3/t16?,17-,18+,19?,20?,23-,24+,25-/m0/s1
• InChIKey: NINRIIHMWQEVEA-ZOMGDJAFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2-bromoacetate
• IUPAC传统名: (2S,5S,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2-bromoacetate

登记号

• PubChem SID: 164240300
• PubChem CID: 16395960

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2224016
• LogD (pH = 7.4): 3.8089695
• Log P: 4.231319
• 摩尔折射率: 120.5288 cm^3
• 极化性: 47.763435 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 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