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Substance Name: Paclitaxel, 7-((Methylthio)methyl)-
RN: 160237-25-2
UNII: 3811W2NBZ8
InChIKey: UBJAHGAUPNGZFF-XOVTVWCYSA-N

Classification Code

  • Antineoplastic

Molecular Formula

  • C49-H55-N-O14-S

Molecular Weight

  • 914.0325
 
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Names and Synonyms

Results Name

  • Paclitaxel, 7-((Methylthio)methyl)-

Name of Substance

  • 7-Methylthiomethylpaclitaxel

Synonyms

  • 7-((Methylthio)methyl)paclitaxel
  • 7-O-((Methylthio)methyl)paclitaxel
  • BMS 184476
  • BMS-184476
  • Paclitaxel, 7-((Methylthio)methyl)-
  • UNII-3811W2NBZ8

Systematic Names

  • 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)-
  • Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 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, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11a lpha,12alpha,12aalpha,12balpha))-

Registry Numbers

CAS Registry Number

  • 160237-25-2

FDA UNII

  • 3811W2NBZ8

System Generated Number

  • 0160237252

Structure Descriptors

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

InChIKey

UBJAHGAUPNGZFF-XOVTVWCYSA-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](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)OCSC)C)OC(=O)C