(Z)-N-{1-[(2S,5Z,7S,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-14-yl]ethylidene}hydroxylamine

• ChemBase编号: 193091
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@H](C/C(=N\O)/CC3)CC1)C)CC2)/C(=N\O)/C)C
• Canonical SMILES: O/N=C\1/CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2/C(=N\O)/C)C)C
• InChI: InChI=1S/C21H32N2O2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23-25)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14,16,18-19,24-25H,4-5,7-12H2,1-3H3/b22-13-,23-15-/t14-,16?,18?,19?,20-,21+/m0/s1
• InChIKey: QPVTWJVYONZWBL-CMWNNIDUSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-{1-[(2S,5Z,7S,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]ethylidene}hydroxylamine
• IUPAC传统名: (Z)-N-{1-[(2S,5Z,7S,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]ethylidene}hydroxylamine

登记号

• PubChem SID: 164249001
• PubChem CID: 16397995

理论计算性质

• Acid pKa: 11.116154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0601544
• LogD (pH = 7.4): 4.0636525
• Log P: 4.063786
• 摩尔折射率: 100.3979 cm^3
• 极化性: 39.08832 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 1
• 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