(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 3-methylpentanoate

• ChemBase编号: 209020
• 分子式: C33H56Br2O2
• 平均质量: 644.60454
• 单一同位素质量: 642.26470503
• 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)CC(CC)C)CC2)Br)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(C2([C@]1(C)CC[C@@H](C2)OC(=O)CC(CC)C)Br)Br
• InChI: InChI=1S/C33H56Br2O2/c1-6-8-9-10-11-12-13-24-14-15-27-26-21-29(34)33(35)22-25(37-30(36)20-23(3)7-2)16-19-32(33,5)28(26)17-18-31(24,27)4/h23-29H,6-22H2,1-5H3/t23?,24-,25-,26-,27-,28-,29?,31+,32+,33?/m0/s1
• InChIKey: VKBCMZKYIQGGGT-JTQZTYGYSA-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 3-methylpentanoate
• 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 3-methylpentanoate

登记号

• PubChem SID: 164264930
• PubChem CID: 16402553

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 10.924562
• LogD (pH = 7.4): 10.924562
• Log P: 10.924562
• 摩尔折射率: 162.3153 cm^3
• 极化性: 64.57362 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 12
• 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