(2S,7S,13R,14R,15S)-14-acetyl-14-bromo-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 184694
• 分子式: C24H37BrO3
• 平均质量: 453.45278
• 单一同位素质量: 452.19260704
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)C)CC2)C[C@H]([C@@]1(C(=O)C)Br)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1C[C@H]([C@]2(Br)C(=O)C)C)C)C
• InChI: InChI=1S/C24H37BrO3/c1-14-12-21-19-7-6-17-13-18(28-16(3)27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,25)15(2)26/h14,17-21H,6-13H2,1-5H3/t14-,17+,18?,19?,20?,21?,22+,23+,24+/m1/s1
• InChIKey: UZRDIAJZUXAVEP-XLFGYDFUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,13R,14R,15S)-14-acetyl-14-bromo-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (2S,7S,13R,14R,15S)-14-acetyl-14-bromo-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164240604
• PubChem CID: 16396057

理论计算性质

• Acid pKa: 18.43505
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.585698
• LogD (pH = 7.4): 5.585698
• Log P: 5.585698
• 摩尔折射率: 113.9643 cm^3
• 极化性: 45.49532 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds