(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-bromopentanoate

• ChemBase编号: 224137
• 分子式: C32H53BrO2
• 平均质量: 549.66602
• 单一同位素质量: 548.32289294
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C(Br)CCC)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CCCC(C(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)Br
• InChI: InChI=1S/C32H53BrO2/c1-7-9-29(33)30(34)35-24-16-18-31(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)32(27,6)19-17-28(25)31/h12,21-22,24-29H,7-11,13-20H2,1-6H3/t22-,24+,25?,26-,27?,28?,29?,31+,32-/m1/s1
• InChIKey: HNLMHAUNUCSDSQ-SMKNOTTCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-bromopentanoate
• IUPAC传统名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-bromopentanoate

登记号

• PubChem SID: 164280047
• PubChem CID: 51052124

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.812709
• LogD (pH = 7.4): 9.812709
• Log P: 9.812709
• 摩尔折射率: 151.1236 cm^3
• 极化性: 59.8324 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds