(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-bromo-3-phenylpropanoate

• ChemBase编号: 224214
• 分子式: C36H53BrO2
• 平均质量: 597.70882
• 单一同位素质量: 596.32289294
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C(Cc3ccccc3)Br)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C(Cc1ccccc1)Br)C)C
• InChI: InChI=1S/C36H53BrO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)39-34(38)33(37)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33H,9-11,15-23H2,1-5H3/t25-,28+,29?,30-,31?,32?,33?,35+,36-/m1/s1
• InChIKey: ZODHPXNJFNZLJV-MIOLLSPCSA-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-bromo-3-phenylpropanoate
• 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-bromo-3-phenylpropanoate

登记号

• PubChem SID: 164280124
• PubChem CID: 51052199

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 10.501945
• LogD (pH = 7.4): 10.501945
• Log P: 10.501945
• 摩尔折射率: 166.6176 cm^3
• 极化性: 65.73695 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