ethyl 4-[(2R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]pentanoate

• ChemBase编号: 183789
• 分子式: C26H40O3
• 平均质量: 400.594
• 单一同位素质量: 400.29774514
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CCC1C(CCC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CCC(C1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C26H40O3/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h16-17,20-23H,5-15H2,1-4H3/t17?,20?,21?,22?,23?,25-,26+/m0/s1
• InChIKey: MRTBVEZPPZIQIP-UTUHAJLCSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]pentanoate
• IUPAC传统名: ethyl 4-[(2R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]pentanoate

登记号

• PubChem SID: 164239699
• PubChem CID: 16395794

理论计算性质

• Acid pKa: 19.087826
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.6864386
• LogD (pH = 7.4): 5.6864386
• Log P: 5.6864386
• 摩尔折射率: 116.9976 cm^3
• 极化性: 46.298428 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 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