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

• ChemBase编号: 200833
• 分子式: C26H35NO5
• 平均质量: 441.5598
• 单一同位素质量: 441.25152323
• SMILES: [C@@]12([C@@](O1)(C(=O)OCC)C#N)[C@@]1(C(C3C([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC1)CC2)C
• Canonical SMILES: CCOC(=O)[C@]1(C#N)O[C@]21CCC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CC[C@H](C1)OC(=O)C
• InChI: InChI=1S/C26H35NO5/c1-5-30-22(29)25(15-27)26(32-25)13-10-21-19-7-6-17-14-18(31-16(2)28)8-11-23(17,3)20(19)9-12-24(21,26)4/h6,18-21H,5,7-14H2,1-4H3/t18-,19?,20?,21?,23+,24+,25+,26-/m1/s1
• InChIKey: PEDDBGCKUJLWLL-ZMBKQQLQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,2'R,3R,5'R,15'S)-5'-(acetyloxy)-3-cyano-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,5'R,15'S)-5'-(acetyloxy)-3-cyano-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: 164256743
• PubChem CID: 16399726

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7435832
• LogD (pH = 7.4): 3.7435832
• Log P: 3.7435832
• 摩尔折射率: 117.8309 cm^3
• 极化性: 46.822514 Å^3
• 极化表面积: 85.62 Å^2
• 可自由旋转的化学键: 5
• 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