(1S,2S,5E,10R,11S,14S,15S)-5-{2-[(1S,2S,5Z,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase编号: 207846
• 分子式: C38H60N2O2
• 平均质量: 576.8952
• 单一同位素质量: 576.46547917
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@](CC3)([C@H](CC4)O)C)CCC1C/C(=N/N=C/1\CC3[C@@]([C@@H]4[C@H]([C@H]5[C@](CC4)([C@H](CC5)O)C)CC3)(CC1)C)/CC2)C
• Canonical SMILES: O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC/C(=N/N=C/1\CC[C@]3(C(C1)CC[C@@H]1[C@@H]3CC[C@]3([C@H]1CC[C@@H]3O)C)C)/C2
• InChI: InChI=1S/C38H60N2O2/c1-35-17-13-25(21-23(35)5-7-27-29-9-11-33(41)37(29,3)19-15-31(27)35)39-40-26-14-18-36(2)24(22-26)6-8-28-30-10-12-34(42)38(30,4)20-16-32(28)36/h23-24,27-34,41-42H,5-22H2,1-4H3/b39-25-,40-26+/t23?,24?,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: IFKAXOWEFYVMHY-HSSHFVEQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5E,10R,11S,14S,15S)-5-{2-[(1S,2S,5Z,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC传统名: (1S,2S,5E,10R,11S,14S,15S)-5-{2-[(1S,2S,5Z,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

登记号

• PubChem SID: 164263756
• PubChem CID: 16401950

理论计算性质

• Acid pKa: 19.377705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.8912773
• LogD (pH = 7.4): 6.8912773
• Log P: 6.8912773
• 摩尔折射率: 169.7204 cm^3
• 极化性: 67.5909 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds