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苯丙酸,b-(苯甲酰氨基)-a-羟基-(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-双(乙酰氧基)-12-(苯甲酰氧基)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-十二氢-11-羟基-4a,8,13,13-四甲基-4-[(甲硫基)甲氧基]-5-氧代-7,11-亚甲基-1H-环十[3,4]苯并[1,2-oxet-9-ylester(aR,bS)- | 160237-25-2

苯丙酸,b-(苯甲酰氨基)-a-羟基-(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-双(乙酰氧基)-12-(苯甲酰氧基)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-十二氢-11-羟基-4a,8,13,13-四甲基-4-[(甲硫基)甲氧基]-5-氧代-7,11-亚甲基-1H-环十[3,4]苯并[1,2-oxet-9-ylester(aR,bS)-结构式图片|160237-25-2结构式图片
苯丙酸,b-(苯甲酰氨基)-a-羟基-(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-双(乙酰氧基)-12-(苯甲酰氧基)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-十二氢-11-羟基-4a,8,13,13-四甲基-4-[(甲硫基)甲氧基]-5-氧代-7,11-亚甲基-1H-环十[3,4]苯并[1,2-oxet-9-ylester(aR,bS)-
Benzenepropanoic acid, b-(benzoylamino)-a-hydroxy-,(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-4-[(methylthio)methoxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-ylester, (aR,bS)-
160237-25-2
C49H55NO14S
914.024300000001
6918461
名称和标识符
InChIKey UBJAHGAUPNGZFF-XOVTVWCYSA-N
Inchi InChI=1S/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,33-35,37-40,42,53,58H,23-26H2,1-7H3,(H,50,55)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1
SMILES CSCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]2[C@@H]([C@@]3(C[C@H](OC([C@@H]([C@H](C4C=CC=CC=4)NC(C4C=CC=CC=4)=O)O)=O)C(C)=C([C@H](C(=O)[C@]12C)OC(=O)C)C3(C)C)O)OC(C1C=CC=CC=1)=O
别名信息
- 中文别名 -
- 英文别名 -
  • Benzenepropanoic acid, b-(benzoylamino)-a-hydroxy-,(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-4-[(methylthio)methoxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-ylester, (aR,bS)-
  • BMS-184476
  • 3(S)-Benzamido-2(R)-hydroxybenzenepropionic acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-diacetoxy-12-(benzoyloxy)-11-hydroxy-4a,8,13,13-tetramethyl-4-(methylsulfanylmethoxy)-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benz[1,2-b]oxet-9-yl ester
  • BMS184476
  • SCHEMBL12168429
  • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
  • Q27256717
  • UNII-3811W2NBZ8
  • BMS 184476
  • 7-METHYLTHIOMETHYLPACLITAXEL [WHO-DD]
  • 7-[(Methylthio)methyl]paclitaxel
  • 3811W2NBZ8
  • DB12633
  • 7-O-((Methylthio)methyl)paclitaxel
  • Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)- 2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-4-((methylthio)methoxy)-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-
  • NS00073505
  • 160237-25-2
  • CHEMBL4297267
  • 7-methylthiomethyl-paclitaxel
  • 7-methylthiomethylpaclitaxel
  • BMS-184476
  • DTXSID30873340
  • Paclitaxel, 7-((Methylthio)methyl)-
  • 7-((Methylthio)methyl)paclitaxel
  • PACLITAXEL-7-METHYLTHIOMETHYL ETHER
物化性质
计算特性
精确分子量 913.334326
氢键供体数量 3
氢键受体数量 15
可旋转化学键数量 17
同位素质量 913.334326
重原子数量 65
复杂度 1850
同位素原子数量 0
确定原子立构中心数量 11
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 3.8
拓扑分子极性表面积 236
专业数据库参考
PubChemId 6918461
960化工网为您提供苯丙酸,b-(苯甲酰氨基)-a-羟基-(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-双(乙酰氧基)-12-(苯甲酰氧基)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-十二氢-11-羟基-4a,8,13,13-四甲基-4-[(甲硫基)甲氧基]-5-氧代-7,11-亚甲基-1H-环十[3,4]苯并[1,2-oxet-9-ylester(aR,bS)-专业化合物百科信息,包括中文名,英文名,分子式,分子量,以及该化合物的CasNo.:160237-25-2,和相关理化性质;并提供了优质生产厂家信息包括厂家名称和联系方式等;| WAP 版:160237-25-2
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