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Substance Name: Simotaxel [USAN:INN]
RN: 791635-59-1
UNII: E1M30YOE59
InChIKey: SLGIWUWTSWJBQE-VLCCYYTCSA-N

Note

  • A microtubule-stabilizing agent with antineoplastic activity.

Classification Code

  • Second-Line Treatment of NSCLC and Metastatic Breast Cancer

Molecular Formula

  • C46-H57-N-O15-S

Molecular Weight

  • 896.0143
 
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Names and Synonyms

Name of Substance

  • MST 997
  • Simotaxel [USAN:INN]

Synonyms

  • (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
  • MST 997
  • MST-997
  • Simotaxel
  • TL 909
  • UNII-E1M30YOE59

Systematic Name

  • 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)-

Registry Numbers

CAS Registry Number

  • 791635-59-1

FDA UNII

  • E1M30YOE59

System Generated Number

  • 0791635591

Structure Descriptors

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

InChIKey

SLGIWUWTSWJBQE-VLCCYYTCSA-N

Smiles

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5cccs5)NC(=O)OC(C)C)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)OC(=O)C7CCCC7