(2R,14S,15S)-5-methoxy-2,15-dimethyl-14-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-ol

• ChemBase编号: 187758
• 分子式: C25H38N2O2S
• 平均质量: 430.64642
• 单一同位素质量: 430.26539947
• SMILES: [C@@]12(C(=CC(CC2)OC)CCC2C1CC[C@]1(C2CC[C@]1(CSc1n(ccn1)C)O)C)C
• Canonical SMILES: COC1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@@]2(O)CSc1nccn1C)C)C
• InChI: InChI=1S/C25H38N2O2S/c1-23-10-7-18(29-4)15-17(23)5-6-19-20(23)8-11-24(2)21(19)9-12-25(24,28)16-30-22-26-13-14-27(22)3/h13-15,18-21,28H,5-12,16H2,1-4H3/t18?,19?,20?,21?,23-,24-,25+/m0/s1
• InChIKey: BNOQCYMVNKKTQV-RYSXOVRNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14S,15S)-5-methoxy-2,15-dimethyl-14-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-ol
• IUPAC传统名: (2R,14S,15S)-5-methoxy-2,15-dimethyl-14-{[(1-methylimidazol-2-yl)sulfanyl]methyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-ol

登记号

• PubChem SID: 164243668
• PubChem CID: 16396892

理论计算性质

• Acid pKa: 13.977128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.306824
• LogD (pH = 7.4): 4.4778795
• Log P: 4.4806886
• 摩尔折射率: 124.3439 cm^3
• 极化性: 48.798523 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4
• 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