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Substance Name: Taxoline
RN: 213539-42-5
InChIKey: OKEKLOJNCOIPIT-ZCOVNTAASA-N

Molecular Formula

  • C45-H55-N-O14

Molecular Weight

  • 833.922
 
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Names and Synonyms

Results Name

  • Taxoline

Synonym

  • Taxoline

Systematic Name

  • Benzenepropanoic acid, alpha-hydroxy-beta-((2-methyl-1-oxobutyl)amino)-, (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)-

Registry Numbers

CAS Registry Number

  • 213539-42-5

System Generated Number

  • 0213539425

Structure Descriptors

InChI

1S/C45H55NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h10-19,23,29-31,33-36,38,49-50,55H,9,20-22H2,1-8H3,(H,46,52)/t23?,29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

InChIKey

OKEKLOJNCOIPIT-ZCOVNTAASA-N

Smiles

c1(ccccc1)[C@@H]([C@H](C(O[C@@H]1C(=C2C(C)(C)[C@@]([C@H]([C@H]3[C@@]([C@H](O)C[C@@H]4[C@@]3(OC(=O)C)CO4)(C(=O)[C@@H]2OC(C)=O)C)OC(=O)c2ccccc2)(C1)O)C)=O)O)NC([C@@H](CC)C)=O