ethyl (2R,2'R,3R,15'S)-5'-(acetyloxy)-3-carbamoyl-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-3-carboxylate

• ChemBase编号: 185087
• 分子式: C26H37NO6
• 平均质量: 459.57508
• 单一同位素质量: 459.26208791
• SMILES: [C@]1([C@]2(O1)[C@@]1(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC1)CC2)C)(C(=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]1(O[C@]21CCC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)C)C(=O)N
• InChI: InChI=1S/C26H37NO6/c1-5-31-22(30)26(21(27)29)25(33-26)13-10-20-18-7-6-16-14-17(32-15(2)28)8-11-23(16,3)19(18)9-12-24(20,25)4/h6,17-20H,5,7-14H2,1-4H3,(H2,27,29)/t17?,18?,19?,20?,23-,24-,25+,26+/m0/s1
• InChIKey: QJQTUBVOEIHWIT-QNQOTARISA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,2'R,3R,15'S)-5'-(acetyloxy)-3-carbamoyl-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-3-carboxylate
• IUPAC传统名: ethyl (2R,2'R,3R,15'S)-5'-(acetyloxy)-3-carbamoyl-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-3-carboxylate

登记号

• PubChem SID: 164240997
• PubChem CID: 16396178

理论计算性质

• Acid pKa: 15.430138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8786917
• LogD (pH = 7.4): 2.8786917
• Log P: 2.8786917
• 摩尔折射率: 120.6738 cm^3
• 极化性: 48.206596 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds