{[(2S,7S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]amino}thiourea

• ChemBase编号: 183830
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: [C@]12(C3C(C4[C@@](/C(=N\NC(=S)N)/CC4)(CC3)C)CC[C@H]1CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC/C/2=N/NC(=S)N)C)C
• InChI: InChI=1S/C20H33N3OS/c1-19-9-7-13(24)11-12(19)3-4-14-15-5-6-17(22-23-18(21)25)20(15,2)10-8-16(14)19/h12-16,24H,3-11H2,1-2H3,(H3,21,23,25)/b22-17-/t12-,13?,14?,15?,16?,19-,20-/m0/s1
• InChIKey: LYALGFDSSRNLPA-BWDAYQSKSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,7S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]amino}thiourea
• IUPAC传统名: [(2S,7S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]aminothiourea

登记号

• PubChem SID: 164239740
• PubChem CID: 16395806

理论计算性质

• Acid pKa: 11.722948
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7464988
• LogD (pH = 7.4): 3.7468152
• Log P: 3.7468207
• 摩尔折射率: 105.3995 cm^3
• 极化性: 41.712105 Å^3
• 极化表面积: 70.64 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: Rare Derivatives of Natural Compounds