(2S,7S,14Z,15S)-14-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 187476
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: [C@]12(C3C(C4[C@@](/C(=N\O)/CC4)(CC3)C)CC[C@H]1CC(OC(=O)C)CC2)C
• Canonical SMILES: O/N=C\1/CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C21H33NO3/c1-13(23)25-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22-24)21(17,3)11-9-18(16)20/h14-18,24H,4-12H2,1-3H3/b22-19-/t14-,15?,16?,17?,18?,20-,21-/m0/s1
• InChIKey: MAIMKJVHBJVMBS-AOXHGGIHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,14Z,15S)-14-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (2S,7S,14Z,15S)-14-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164243386
• PubChem CID: 16396830

理论计算性质

• Acid pKa: 11.519101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.217678
• LogD (pH = 7.4): 4.217854
• Log P: 4.21789
• 摩尔折射率: 96.7821 cm^3
• 极化性: 38.676865 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 2
• 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