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

• ChemBase编号: 187279
• 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@](CC3)(C(CC4)O)C)CC[C@H]1C/C(=N\NC(=S)N)/CC2)C
• Canonical SMILES: NC(=S)N/N=C\1/CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C20H33N3OS/c1-19-9-7-13(22-23-18(21)25)11-12(19)3-4-14-15-5-6-17(24)20(15,2)10-8-16(14)19/h12,14-17,24H,3-11H2,1-2H3,(H3,21,23,25)/t12-,14?,15?,16?,17?,19-,20-/m0/s1
• InChIKey: YSALUCJHTGLMGQ-BLYQWKKTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243189
• PubChem CID: 16396782

理论计算性质

• Acid pKa: 11.733917
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3902946
• LogD (pH = 7.4): 3.3907862
• Log P: 3.3907938
• 摩尔折射率: 105.1937 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

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds