Names and Identifiers

• • Simotaxel
  • Mst 997
  • MST997
  • TL 909
  • Simotaxel [USAN:INN]
  • Q27276751
  • DB15384
  • 2-Thiophenepropanoic acid, alpha-hydroxy-beta-(((1-methylethoxy)carbonyl)amino), (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-6-((cyclopentylcarbonyl)oxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaR)-
  • MST 997; TL 909
  • 791635-59-1
  • E1M30YOE59
  • Simotaxel [USAN]
  • SIMOTAXEL [INN]
  • CHEMBL2107372
  • D05842
  • (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-4,11-Dihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxete-6,9,12,12b-tetrayl 12b-acetate 12-benzoate 6-cyclopentanecarboxylate 9-((2R,3R)-2-hydroxy-3-(((1-methylethoxy)carbonyl)amino)-3-(thiophen-2-yl)propanoate
  • Simotaxel (USAN)
  • MST-997
  • SCHEMBL9942156
  • UNII-E1M30YOE59
  • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopentanecarbonyloxy)-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-(propan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
  • +expand
• • Inchi： 1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1
  • InChI Key： SLGIWUWTSWJBQE-VLCCYYTCSA-N
  • SMILES： S1C=CC=C1[C@@H]([C@H](C(=O)O[C@@H]1C(C)=C2[C@H](C([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C1)(C2(C)C)O)OC(C1C=CC=CC=1)=O)OC(C)=O)O)=O)OC(C1CCCC1)=O)O)NC(=O)OC(C)C

Computed Properties

Experimental Properties