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

• ChemBase编号: 183831
• 分子式: C34H58Br2O2
• 平均质量: 658.63112
• 单一同位素质量: 656.2803551
• SMILES: [C@@]12(C(C(CC3C1CC[C@]1(C3CCC1CCCCCCCC)C)Br)(C[C@@H](OC(=O)CCCCCC)CC2)Br)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC(C2([C@]1(C)CC[C@@H](C2)OC(=O)CCCCCC)Br)Br
• InChI: InChI=1S/C34H58Br2O2/c1-5-7-9-11-12-13-15-25-17-18-28-27-23-30(35)34(36)24-26(38-31(37)16-14-10-8-6-2)19-22-33(34,4)29(27)20-21-32(25,28)3/h25-30H,5-24H2,1-4H3/t25?,26-,27?,28?,29?,30?,32+,33+,34?/m0/s1
• InChIKey: PZBUHTHCCFTXDY-DMZPXNFESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239741
• PubChem CID: 16395807

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 11.52668
• LogD (pH = 7.4): 11.52668
• Log P: 11.52668
• 摩尔折射率: 166.9687 cm^3
• 极化性: 66.40505 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 14
• 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