CAS: 89020-11-1; (3S,8R,9S,10R,11S,12S,13S,14S,17S)-11-Acetoxy-17-Acetyl-14-Hydroxy-3-(((2R,4S,5R,6R)-5-(((2S,4S,5R,6R)-5-(((2S,3R,4S,5R,6R)-3-Hydroxy-4-Methoxy-6-Methyl-5-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-yl)Oxy)Tetrahydro-2H-Pyran-2-yl)Oxy)-4-Methoxy-6-Methyltetrahydro-2H-Pyran-2-yl)Oxy)-4-Methoxy-6-Methyltetrahydro-2H-Pyran-2-yl)Oxy)-10,13-Dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-12-Yl 3-Methylbutanoate

• 英文名称(3S,8R,9S,10R,11S,12S,13S,14S,17S)-11-Acetoxy-17-Acetyl-14-Hydroxy-3-(((2R,4S,5R,6R)-5-(((2S,4S,5R,6R)-5-(((2S,3R,4S,5R,6R)-3-Hydroxy-4-Methoxy-6-Methyl-5-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-yl)Oxy)Tetrahydro-2H-Pyran-2-yl)Oxy)-4-Methoxy-6-Methyltetrahydro-2H-Pyran-2-yl)Oxy)-4-Methoxy-6-Methyltetrahydro-2H-Pyran-2-yl)Oxy)-10,13-Dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-12-Yl 3-Methylbutanoate
• 中文名称苦绳甙 A11
• IUPAC名称(3S,8R,9S,10R,11S,12S,13S,14S,17S)-11-acetoxy-17-acetyl-14-hydroxy-3-(((2R,4S,5R,6R)-5-(((2S,4S,5R,6R)-5-(((2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl 3-methylbutanoate
• 其它别名Dregeoside A11; Pregn-5-En-20-One, 11-(Acetyloxy)-3-[(O-β-D-Glucopyranosyl-(1→4)-O-6-Deoxy-3-O-Methyl-β-D-Allopyranosyl-(1→4)-O-2,6-Dideoxy-3-O-Methyl-β-D-Ribo-Hexopyranosyl-(1→4)-2,6-Dideoxy-3-O-Methyl-β-D-Ribo-Hexopyranosyl)Oxy]-14-Hydroxy-12-(3-Methyl-1-Oxobutoxy)-, (3β,11α,12β,14β)- (9Ci)
• CAS编号89020-11-1
• MFCD编号:MFCD26406121
• 分子式:C55H88O22分子量:1101.29
• 产品CID: 1911580
• 产品分类天然产物 → 甾体化合物

• 相似结构搜索
• InChIKey: MFKBDIFPRYHKES-CYVLKZQISA-N
• InChI=1S/C55H88O22/c1-24(2)19-37(59)74-50-48(71-29(7)58)40-33(55(64)18-16-32(25(3)57)54(50,55)9)14-13-30-20-31(15-17-53(30,40)8)72-38-21-34(65-10)45(26(4)68-38)75-39-22-3
• 计算化学: 氢键受体数22.0氢键供体数6.0可旋转键数19.0

物理性质

• 沸点1026.1±65.0 °C(预测)
• 闪点276.7±27.8 °C
• 密度1.32±0.1 g/cm3(预测)
• pKa:12.76±0.70(预测)
• PSA:292.58
• LogP:2.1399

MSDS等安全信息

• 危险描述H303 May be harmful if swallowed+H313 Skin contact may be harmful+H333 Inhalation 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

海关参考信息

• 2901210000-乙烯
  2901220000-丙烯
  2905122000-异丙醇
  2905143000-叔丁醇
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• ➥ 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

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