N'-[(1Z)-1-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-14-yl]ethylidene]ethoxycarbohydrazide

• ChemBase编号: 184973
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC1)CC(CC3)O)C)CC2)/C(=N\NC(=O)OCC)/C)C
• Canonical SMILES: CCOC(=O)N/N=C(\C1=CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)O)/C
• InChI: InChI=1S/C24H36N2O3/c1-5-29-22(28)26-25-15(2)19-8-9-20-18-7-6-16-14-17(27)10-12-23(16,3)21(18)11-13-24(19,20)4/h6,8,17-18,20-21,27H,5,7,9-14H2,1-4H3,(H,26,28)/b25-15-/t17?,18?,20?,21?,23-,24+/m0/s1
• InChIKey: LJXRMMRZNQCIDI-SNJSLWFMSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1Z)-1-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]ethylidene]ethoxycarbohydrazide
• IUPAC传统名: N'-[(1Z)-1-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]ethylidene]ethoxycarbohydrazide

登记号

• PubChem SID: 164240883
• PubChem CID: 16396142

理论计算性质

• Acid pKa: 10.622136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8309712
• LogD (pH = 7.4): 3.8308256
• Log P: 3.8310573
• 摩尔折射率: 115.9278 cm^3
• 极化性: 44.780872 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 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