[(E)-{1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-14-yl]ethylidene}amino]thiourea

• ChemBase编号: 187187
• 分子式: C22H35N3OS
• 平均质量: 389.5978
• 单一同位素质量: 389.25008376
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@@H](CC1)CC(CC3)O)C)CC2)/C(=N/NC(=S)N)/C)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2/C(=N/NC(=S)N)/C)C)C
• InChI: InChI=1S/C22H35N3OS/c1-13(24-25-20(23)27)17-6-7-18-16-5-4-14-12-15(26)8-10-21(14,2)19(16)9-11-22(17,18)3/h6,14-16,18-19,26H,4-5,7-12H2,1-3H3,(H3,23,25,27)/b24-13+/t14-,15?,16?,18?,19?,21-,22+/m0/s1
• InChIKey: AKPCCIPQFSCLFK-LUZQXTNPSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-{1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]ethylidene}amino]thiourea
• IUPAC传统名: (E)-{1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]ethylidene}aminothiourea

登记号

• PubChem SID: 164243097
• PubChem CID: 16396759

理论计算性质

• Acid pKa: 11.682274
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.8158987
• LogD (pH = 7.4): 3.8168473
• Log P: 3.8168619
• 摩尔折射率: 115.3732 cm^3
• 极化性: 45.160576 Å^3
• 极化表面积: 70.64 Å^2
• 可自由旋转的化学键: 2
• 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