(1S,2R,5S,10S,11S,14S,15R)-7,8-dibromo-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl nonadecanoate

• ChemBase编号: 209611
• 分子式: C46H82Br2O2
• 平均质量: 826.95008
• 单一同位素质量: 824.46815586
• SMILES: [C@@]12(C(C(C[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)Br)(C[C@@H](OC(=O)CCCCCCCCCCCCCCCCCC)CC2)Br)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1)(Br)C(Br)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2CCCCCCCC)C)C
• InChI: InChI=1S/C46H82Br2O2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-43(49)50-38-31-34-45(4)41-32-33-44(3)37(27-25-23-12-10-8-6-2)29-30-40(44)39(41)35-42(47)46(45,48)36-38/h37-42H,5-36H2,1-4H3/t37-,38-,39-,40-,41-,42?,44+,45+,46?/m0/s1
• InChIKey: ZKUCDSCKSARUCE-RJQRBDARSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14S,15R)-7,8-dibromo-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl nonadecanoate
• IUPAC传统名: (1S,2R,5S,10S,11S,14S,15R)-7,8-dibromo-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl nonadecanoate

登记号

• PubChem SID: 164265521
• PubChem CID: 16402866

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 16.861504
• LogD (pH = 7.4): 16.861504
• Log P: 16.861504
• 摩尔折射率: 222.1807 cm^3
• 极化性: 88.426056 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 26
• 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