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Substance Name: Paclitaxel dihydrate
RN: 197778-55-5
InChIKey: QCWYEQGCFLYALU-DEPJHIFXSA-N

Molecular Formula

  • C47-H51-N-O14.2H2-O

Molecular Weight

  • 889.9425
 

Names and Synonyms

Results Name

  • Paclitaxel dihydrate

Synonym

  • Paclitaxel dihydrate

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-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, dihydrate, (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, dihydrate, (2aR- (2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha))-

Registry Numbers

CAS Registry Number

  • 197778-55-5

System Generated Number

  • 0197778555

Molecular Formulas

Molecular Formula

  • C47-H51-N-O14.2H2-O

Molecular Formula Fragments

  • C47-H51-N-O14
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C47H51NO14.2H2O/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);2*1H2/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+;;/m0../s1

InChIKey

QCWYEQGCFLYALU-DEPJHIFXSA-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)O)C)OC(=O)C.O.O