(2aR,3S,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-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-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®

165065-08-7
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CAS Name

(2aR,3S,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-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-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

C53H65NO15Si

Molecular Mass

984.17

Cite this Page

(2aR,3S,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-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-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/ChemicalDetail.aspx?ref=165065-08-7 (retrieved 2024-05-02) (CAS RN: 165065-08-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C53H65NO15Si/c1-29-35(66-48(62)40(69-70(10,11)49(4,5)6)37(32-21-15-12-16-22-32)54-46(60)33-23-17-13-18-24-33)27-53(63)45(67-47(61)34-25-19-14-20-26-34)41-51(9,43(59)39(65-30(2)55)36(29)50(53,7)8)42(58)38(57)44-52(41,28-64-44)68-31(3)56/h12-26,35,37-42,44-45,57-58,63H,27-28H2,1-11H3,(H,54,60)/t35-,37-,38-,39+,40+,41-,42+,44+,45-,51-,52+,53+/m0/s1

InChIKey

InChIKey=ACJHNDYFTFXEOF-QTYAFJNESA-N

SMILES

O(C(C)=O)[C@]12[C@]3([C@H](OC(=O)C4=CC=CC=C4)[C@@]5(O)C(C)(C)C([C@@H](OC(C)=O)C(=O)[C@]3(C)[C@H](O)[C@H](O)[C@]1(OC2)[H])=C(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)C5)[H]

Canonical SMILES

O=C(OC1C2C3(OC(=O)C)COC3C(O)C(O)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,3S,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-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-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-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,3α,4α,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-
  • (2aR,3S,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-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-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)-6α-hydroxy-7-epi-paclitaxel

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