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Substance Name: Epitaxol
RN: 105454-04-4
InChIKey: RCINICONZNJXQF-LYTKHFMESA-N

Note

  • A taxane compound.

Molecular Formula

  • C47-H51-N-O14

Molecular Weight

  • 853.913
 
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Names and Synonyms

Results Name

  • Epitaxol

Synonyms

  • 7-epi-Paclitaxel
  • 7-epi-Taxol
  • 7-Epipaclitaxel
  • 7-Epitaxol
  • Epitaxol

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 105454-04-4

System Generated Number

  • 0105454044

Structure Descriptors

InChI

1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

InChIKey

RCINICONZNJXQF-LYTKHFMESA-N

Smiles

C1(=O)[C@H](OC(C)=O)C=2C(C)([C@@](O)(C[C@@H](C2C)OC(=O)[C@H](O)[C@H](c2ccccc2)NC(=O)c2ccccc2)[C@H]([C@H]2[C@@]1(C)[C@@H](C[C@@H]1[C@@]2(CO1)OC(C)=O)O)OC(c1ccccc1)=O)C