(2S,14S,15S)-14-hydroxy-2,15-dimethyl-14-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}tetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 183669
• 分子式: C24H36N2O2S
• 平均质量: 416.61984
• 单一同位素质量: 416.2497494
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CC[C@]1(CSc1n(ccn1)C)O)C
• Canonical SMILES: O=C1CC[C@]2(C(C1)CCC1C2CC[C@]2(C1CC[C@@]2(O)CSc1nccn1C)C)C
• InChI: InChI=1S/C24H36N2O2S/c1-22-9-6-17(27)14-16(22)4-5-18-19(22)7-10-23(2)20(18)8-11-24(23,28)15-29-21-25-12-13-26(21)3/h12-13,16,18-20,28H,4-11,14-15H2,1-3H3/t16?,18?,19?,20?,22-,23-,24+/m0/s1
• InChIKey: CPDBALYNZRPEBV-NUKMINRTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,14S,15S)-14-hydroxy-2,15-dimethyl-14-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (2S,14S,15S)-14-hydroxy-2,15-dimethyl-14-{[(1-methylimidazol-2-yl)sulfanyl]methyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

登记号

• PubChem SID: 164239579
• PubChem CID: 16395767

理论计算性质

• Acid pKa: 13.977128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1208706
• LogD (pH = 7.4): 4.291926
• Log P: 4.294735
• 摩尔折射率: 117.8686 cm^3
• 极化性: 46.577713 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 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