(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-5-oxo-4-[[(trifluoromethyl)sulfonyl]oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]benzenepropanoate

CAS Registry Number®

165065-01-0
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CAS Name

(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-5-oxo-4-[[(trifluoromethyl)sulfonyl]oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]benzenepropanoate

Molecular Formula

C54H64F3NO16SSi

Molecular Mass

1100.23

Cite this Page

(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-5-oxo-4-[[(trifluoromethyl)sulfonyl]oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]benzenepropanoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=165065-01-0 (retrieved 2024-05-17) (CAS RN: 165065-01-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C54H64F3NO16SSi/c1-30-36(70-48(64)42(74-76(10,11)49(4,5)6)40(33-21-15-12-16-22-33)58-46(62)34-23-17-13-18-24-34)28-53(65)45(71-47(63)35-25-19-14-20-26-35)43-51(9,44(61)41(69-31(2)59)39(30)50(53,7)8)37(73-75(66,67)54(55,56)57)27-38-52(43,29-68-38)72-32(3)60/h12-26,36-38,40-43,45,65H,27-29H2,1-11H3,(H,58,62)/t36-,37-,38+,40-,41+,42+,43-,45-,51+,52-,53+/m0/s1

InChIKey

InChIKey=HCWLKEZRCWJKHE-HYWITDEOSA-N

SMILES

O(C(C)=O)[C@]12[C@@]3([C@@](C)([C@@H](OS(C(F)(F)F)(=O)=O)C[C@]1(OC2)[H])C(=O)[C@H](OC(C)=O)C=4C(C)(C)[C@](O)([C@H]3OC(=O)C5=CC=CC=C5)C[C@H](OC([C@@H]([C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7)O[Si](C(C)(C)C)(C)C)=O)C4C)[H]

Canonical SMILES

O=C(OC1C2C3(OC(=O)C)COC3CC(OS(=O)(=O)C(F)(F)F)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O[Si](C)(C)C(C)(C)C)C(NC(=O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C=7C=CC=CC7

Other Names for this Substance

  • Benzenepropanoic acid, β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (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-5-oxo-4-[[(trifluoromethyl)sulfonyl]oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
  • Benzenepropanoic acid, β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, 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-5-oxo-4-[[(trifluoromethyl)sulfonyl]oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-
  • (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-5-oxo-4-[[(trifluoromethyl)sulfonyl]oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]benzenepropanoate
  • 2′-O-(tert-Butyldimethylsilyl)paclitaxel 7-O-triflate
  • 2′-O-(tert-Butyldimethylsilyl)-7-O-(trifluoromethanesulfonyl)paclitaxel

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