(2S,5Z,15S)-5-{2-[(2S,5E,15S)-14-hydroxy-2,4,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,4,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase编号: 185313
• 分子式: C40H64N2O2
• 平均质量: 604.94836
• 单一同位素质量: 604.4967793
• SMILES: [C@@]12(C3C(C4[C@](CC3)(C(CC4)O)C)CCC2C/C(=N/N=C/2\CC3[C@@](C4C(C5[C@](CC4)(C(CC5)O)C)CC3)(CC2C)C)/C(C1)C)C
• Canonical SMILES: CC1C[C@@]2(C)C(C/C/1=N\N=C/1\CC3CCC4C([C@]3(CC1C)C)CC[C@]1(C4CCC1O)C)CCC1C2CC[C@]2(C1CCC2O)C
• InChI: InChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-13-35(43)37(29,3)17-15-31(27)39)19-33(23)41-42-34-20-26-8-10-28-30-12-14-36(44)38(30,4)18-16-32(28)40(26,6)22-24(34)2/h23-32,35-36,43-44H,7-22H2,1-6H3/b41-33-,42-34+/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,35?,36?,37-,38-,39-,40-/m0/s1
• InChIKey: BQDZMZRUXNFTQT-XZYFQUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5Z,15S)-5-{2-[(2S,5E,15S)-14-hydroxy-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC传统名: (2S,5Z,15S)-5-{2-[(2S,5E,15S)-14-hydroxy-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

登记号

• PubChem SID: 164241223
• PubChem CID: 16396252

理论计算性质

• Acid pKa: 19.377705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.9772496
• LogD (pH = 7.4): 7.9772496
• Log P: 7.9772496
• 摩尔折射率: 178.8694 cm^3
• 极化性: 71.279205 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