2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2-phenylacetate

• ChemBase编号: 110642
• 分子式: C35H52O2
• 平均质量: 504.78618
• 单一同位素质量: 504.3967309
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)Cc1ccccc1
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)Cc1ccccc1)C)C
• InChI: InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3
• InChIKey: JHFRODPXYCPTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2-phenylacetate
• IUPAC传统名: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2-phenylacetate
• 别名: CHOLESTERYL PHENYLACETATE

登记号

• PubChem SID: 162106388
• PubChem CID: 632690

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.388354
• LogD (pH = 7.4): 9.388354
• Log P: 9.388354
• 摩尔折射率: 154.4899 cm^3
• 极化性: 61.40588 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05215803

MP Biomedicals Rare Chemical collection