CAS: 1181224-13-4; ((1S,4Ar,6S,7S,7As)-6-Acetoxy-7-(Chloromethyl)-4A,7-Dihydroxy-1-((3-Methylbutanoyl)Oxy)-1,4A,5,6,7,7A-Hexahydrocyclopenta[c]Pyran-4-yl)Methyl (R)-3-Methyl-2-((3-Methylbutanoyl)Oxy)Butanoate

• 英文名称((1S,4Ar,6S,7S,7As)-6-Acetoxy-7-(Chloromethyl)-4A,7-Dihydroxy-1-((3-Methylbutanoyl)Oxy)-1,4A,5,6,7,7A-Hexahydrocyclopenta[c]Pyran-4-yl)Methyl (R)-3-Methyl-2-((3-Methylbutanoyl)Oxy)Butanoate
• 中文名称缬草三酯 J
• IUPAC名称((1S,4aR,6S,7S,7aS)-6-acetoxy-7-(chloromethyl)-4a,7-dihydroxy-1-((3-methylbutanoyl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl)methyl (R)-3-methyl-2-((3-methylbutanoyl)oxy)butanoate
• 其它别名Volvaltrate B; Valtrate J; Butanoic Acid, 3-Methyl-2-(3-Methyl-1-Oxobutoxy)-, [(1S,4Ar,6S,7S,7As)-6-(Acetyloxy)-7-(Chloromethyl)-1,4A,5,6,7,7A-Hexahydro-4A,7-Dihydroxy-1-(3-Methyl-1-Oxobutoxy)Cyclopenta[c]Pyran-4-Yl]Methyl Ester, (2R)-
• CAS编号1181224-13-4
• MFCD编号:MFCD28100734
• 分子式:C27H41ClO11分子量:577.07
• 产品CID: 231492
• 产品分类天然产物 → 环烯醚萜衍生物

• 相似结构搜索
• InChIKey: OEVPPNBQSYOUCV-PXKJKYEHSA-N
• InChI=1S/C27H41ClO11/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(37-17(7)29)27(23,34)13-28/h12,14-16,19,22-23,25,33-34H,8-11,
• 计算化学: 氢键受体数11.0氢键供体数2.0可旋转键数16.0

物理性质

• 沸点632.3±55.0 °C(预测)
• 闪点336.2±31.5 °C
• 密度1.26±0.1 g/cm3(预测)
• pKa:11.14±0.70(预测)
• PSA:154.89
• LogP:2.6256
• 产品应用该化合物是属于类类类的抗癌剂,有可能进行癌症研究.

MSDS等安全信息

• 危险描述H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
• 防范说明P264+P280+P305+P351+P338+P337+P313
• 安全声明H303+H313+H333

合成工艺路线路线简述

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管