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Substance Name: 10-Deacetyltaxol B
RN: 76429-85-1
InChIKey: ADDGUHVEJPNWQZ-GJKIWTKTSA-N

Molecular Formula

  • C43-H51-N-O13

Molecular Weight

  • 789.87
 
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Names and Synonyms

Name of Substance

  • 10-Deacetyltaxol B

Synonyms

  • 10-Deacetylcephalomannine
  • 10beta-Deacetylcephalomanine

Systematic Name

  • Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)amino)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-

Registry Numbers

CAS Registry Number

  • 76429-85-1

System Generated Number

  • 0076429851

Structure Descriptors

InChI

1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1

InChIKey

ADDGUHVEJPNWQZ-GJKIWTKTSA-N

Smiles

c1(ccccc1)[C@@H]([C@H](C(O[C@@H]1C(=C2[C@H](C([C@]3(C)[C@@H](O)C[C@@H]4[C@@](OC(C)=O)([C@H]3[C@H](OC(c3ccccc3)=O)[C@@](C1)(C2(C)C)O)CO4)=O)O)C)=O)O)NC(\C(=C\C)C)=O