(2S,7S,15S)-14-[(1E)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl acetate

• ChemBase编号: 184347
• 分子式: C23H35NO3
• 平均质量: 373.5289
• 单一同位素质量: 373.26169399
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@H](CC(OC(=O)C)CC3)CC1)C)CC2)/C(=N/O)/C)C
• Canonical SMILES: O/N=C(/C1=CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)OC(=O)C)\C
• InChI: InChI=1S/C23H35NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,16-18,20-21,26H,5-6,8-13H2,1-4H3/b24-14+/t16-,17?,18?,20?,21?,22-,23+/m0/s1
• InChIKey: RXZQACCASWKYSX-NMNQWOQNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,15S)-14-[(1E)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl acetate
• IUPAC传统名: (2S,7S,15S)-14-[(1E)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl acetate

登记号

• PubChem SID: 164240257
• PubChem CID: 16395946

理论计算性质

• Acid pKa: 11.340191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.285496
• LogD (pH = 7.4): 4.287846
• Log P: 4.287931
• 摩尔折射率: 106.7558 cm^3
• 极化性: 42.1167 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 3
• 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