N-[1-[[(12R,13S)-13-[(2R)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide | 77327-05-0

• 物质功能分类: 分析化学 - 标准品 - 药典标准品和杂质标准品
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: N-[1-[[(12R,13S)-13-[(2R)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide
• CAS: 77327-05-0
• 化学式: C₅₇H₈₉N₇O₁₅
• 分子量: 1112.4
• InChiKey: KYHUYMLIVQFXRI-KJNZDXKESA-N

物化性质

• 沸点：
  821.94°C (rough estimate)
• 密度：
  1.0596 (rough estimate)
• 溶解度：
  乙腈：1mg/mL
• 稳定性/保质期：
  Bulk: As a bulk chemical, didemnin B is found to be stable at 25 ± 2 °C for 3 weeks. At the end of 4 weeks, approximately 2% decomposition has occurred. When stored at 45 °C, didemnin B appeared stable for 2 weeks; after this time, it slowly decomposed to an approximate 7% loss at the end of 4 weeks (HPLC). Solution: As a 6 mg/mL 50% aqueous ethanol solution at room temperature (25 ± 2 °C) didemnin B appeared stable for at least 26 hours (HPLC).

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  79
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  288
• 氢给体数：
  5
• 氢受体数：
  15

ADMET

毒理性

• 毒性数据

毒性数据：大鼠（静脉注射）：LD50 860微克/千克

ToxicityData:Rat(iv): LD50: 860 p.g/kg

来源:NCI Investigational Drugs

毒理性

• 毒性数据

毒性数据：小鼠（静脉注射）：LD50 1530 微克/千克

ToxicityData:Mouse(iv): LD50: 1530 p.g/kg

来源:NCI Investigational Drugs

毒理性

• 毒性数据

毒性数据：狗（静脉注射）：LD50 418克/千克

ToxicityData:Dog (iv): LD50: 418 g/kg

来源:NCI Investigational Drugs