Chemical Compound

Simotaxel

CAS Registry Number 791635-59-1
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Simotaxel chemical structure
Primary Record

Simotaxel

In stock
642 g
Purity
99.2 %
CAS
791635-59-1

Compound Identifiers & Properties

CAS
791635-59-1
PubChem CID
11286005
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](C5=CC=CS5)NC(=O)OC(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C7CCCC7
Canonical SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CCCC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

Names & Synonyms

  • Simotaxel
  • simotaxelum
  • Simotaxel [USAN]
  • Simotaxel (USAN)
  • MST-997
  • Simotaxel [USAN:INN]
  • Taxane-997
  • SIMOTAXEL [INN]
  • MST 997
  • RefChem:183090
  • E1M30YOE59
  • UNII-E1M30YOE59
  • D03XCR
  • 791635-59-1
  • TL-909
  • MST997
  • orb1741418
  • SCHEMBL9942156
  • CHEMBL2107372
  • MST 997; TL 909
  • TL 909
  • ZINC169292343
  • DB15384
  • CID11286005
  • D05842
  • Z-3101
  • 635S591
  • [(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
  • Q27276751
  • ((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
  • (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
  • 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)-
  • 5Beta,20-epoxy-1,2alpa,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one-4-acetate 2-benzoate Ester with (2R,3S)-N-Isopropoxycarbonyl-3-(2-thienyl) Isoserine