(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11,12-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)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®

162459-94-1
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CAS Name

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11,12-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)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

C52H75NO13Si2

Molecular Mass

978.32

Cite this Page

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11,12-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)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/ChemicalDetail.aspx?ref=162459-94-1 (retrieved 2024-05-03) (CAS RN: 162459-94-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C52H75NO13Si2/c1-15-68(16-2,17-3)65-37-28-38-51(30-61-38,64-33(6)55)43-45(57)52(60)29-36(31(4)39(49(52,10)11)41(62-32(5)54)44(56)50(37,43)12)63-47(59)42(66-67(13,14)48(7,8)9)40(34-24-20-18-21-25-34)53-46(58)35-26-22-19-23-27-35/h18-27,36-38,40-43,45,57,60H,15-17,28-30H2,1-14H3,(H,53,58)/t36-,37-,38+,40-,41+,42+,43-,45-,50+,51-,52+/m0/s1

InChIKey

InChIKey=OPYUSJFJMUNXDI-RURLCJGCSA-N

SMILES

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

Canonical SMILES

O=C(OC1C(=O)C2(C)C(O[Si](CC)(CC)CC)CC3OCC3(OC(=O)C)C2C(O)C4(O)CC(OC(=O)C(O[Si](C)(C)C(C)(C)C)C(NC(=O)C=5C=CC=CC5)C=6C=CC=CC6)C(=C1C4(C)C)C)C

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)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11,12-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)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)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11,12-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)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)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11,12-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)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)-2-debenzoyl-7-O-(triethylsilyl)paclitaxel

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