(2S,14R,15S)-14-{[(Z)-[(2-hydroxy-5-nitrophenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase编号: 182655
• 分子式: C27H38N2O4
• 平均质量: 454.60162
• 单一同位素质量: 454.28315771
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CC[C@@]1(C/N=C\c1cc([N+](=O)[O-])ccc1O)O)C
• Canonical SMILES: Oc1ccc(cc1/C=N\C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCCC2)[N+](=O)[O-]
• InChI: InChI=1S/C27H38N2O4/c1-25-12-4-3-5-19(25)6-8-21-22(25)10-13-26(2)23(21)11-14-27(26,31)17-28-16-18-15-20(29(32)33)7-9-24(18)30/h7,9,15-16,19,21-23,30-31H,3-6,8,10-14,17H2,1-2H3/b28-16-/t19?,21?,22?,23?,25-,26-,27-/m0/s1
• InChIKey: COCUESNLFPKATM-RMZSEDJOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,14R,15S)-14-{[(Z)-[(2-hydroxy-5-nitrophenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC传统名: (2S,14R,15S)-14-{[(Z)-[(2-hydroxy-5-nitrophenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

登记号

• PubChem SID: 164238565
• PubChem CID: 71753091

理论计算性质

• Acid pKa: 6.529321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.665472
• LogD (pH = 7.4): 4.943558
• Log P: 5.6883564
• 摩尔折射率: 129.7837 cm^3
• 极化性: 49.887325 Å^3
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds