(1S,2S,5R,7S,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 2,2-dibromo-1-methylcyclopropane-1-carboxylate

• ChemBase编号: 201098
• 分子式: C24H34Br2O3
• 平均质量: 530.33296
• 单一同位素质量: 528.08746895
• SMILES: C1(C(C1)(Br)Br)(C(=O)O[C@H]1C[C@H]2[C@@]([C@@H]3C([C@H]4[C@@](C(=O)CC4)(CC3)C)CC2)(CC1)C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1C2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C1(C)CC1(Br)Br
• InChI: InChI=1S/C24H34Br2O3/c1-21-10-8-15(29-20(28)23(3)13-24(23,25)26)12-14(21)4-5-16-17-6-7-19(27)22(17,2)11-9-18(16)21/h14-18H,4-13H2,1-3H3/t14-,15+,16?,17-,18-,21-,22-,23?/m0/s1
• InChIKey: ZLSUZURMMGFJMH-QZKDGGBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5R,7S,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2,2-dibromo-1-methylcyclopropane-1-carboxylate
• IUPAC传统名: (1S,2S,5R,7S,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2,2-dibromo-1-methylcyclopropane-1-carboxylate

登记号

• PubChem SID: 164257008
• PubChem CID: 16399781

理论计算性质

• Acid pKa: 19.96172
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.177642
• LogD (pH = 7.4): 6.177642
• Log P: 6.177642
• 摩尔折射率: 120.6622 cm^3
• 极化性: 47.595047 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: Derivatives & analogs of Natural Compounds