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Taxol

View entire compound with spectra: 1 MS (GC)

Taxol
SpectraBase Compound ID H3i5S2S0ZZx
InChI InChI=1S/C47H53NO13/c1-26-32(59-43(55)37(52)36(30-18-12-8-13-19-30)48-24-29-16-10-7-11-17-29)23-47(56)41(60-42(54)31-20-14-9-15-21-31)39-45(6,33(51)22-34-46(39,25-57-34)61-28(3)50)40(53)38(58-27(2)49)35(26)44(47,4)5/h7-21,32-34,36-39,41,48,51-52,56H,22-25H2,1-6H3/t32-,33-,34?,36?,37?,38+,39?,41-,45+,46-,47+/m0/s1
InChIKey HTOBODCLYVLSIL-ZLIHAYTHSA-N
Mol Weight 839.9 g/mol
Molecular Formula C47H53NO13
Exact Mass 839.351691 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LUFBLa0IUkN
Name Taxol
CAS Registry Number 33069-62-4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C47H53NO13
InChI InChI=1S/C47H53NO13/c1-26-32(59-43(55)37(52)36(30-18-12-8-13-19-30)48-24-29-16-10-7-11-17-29)23-47(56)41(60-42(54)31-20-14-9-15-21-31)39-45(6,33(51)22-34-46(39,25-57-34)61-28(3)50)40(53)38(58-27(2)49)35(26)44(47,4)5/h7-21,32-34,36-39,41,48,51-52,56H,22-25H2,1-6H3/t32-,33-,34?,36?,37?,38+,39?,41-,45+,46-,47+/m0/s1
InChIKey HTOBODCLYVLSIL-ZLIHAYTHSA-N
Molecular Weight 839.935 g/mol
SMILES O[C@]1(CC2OC[C@]2(C2[C@@]1(C([C@@](C1=C([C@@](OC(C(C(NCc3ccccc3)c3ccccc3)O)=O)(C[C@]([C@]2(OC(=O)c2ccccc2)[H])(O)C1(C)C)[H])C)(OC(=O)C)[H])=O)C)OC(=O)C)[H]
SPLASH splash10-0a4l-9720000000-aa3230376d120d4a4d68
Source of Spectrum J-46-1473-1b
Synonyms (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro 4,6,9,11,12,12b-hexahydroxy-4a,8,13,13-tetramethyl-7,11-methano 5hcyclodeca(3,4)benz(1,2-b)oxet-5-one 6,12b-diacetate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11,12,12b-hexahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one 6,12b-diacetate , 12-benzoate, 9-ester with (2R,3S)-N-benzoyl-3-phenyli soserine 12-Benzoate, 9-ester with (2R,3S)-N-benzoyl-3-phenylisoserine 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv. 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxete, benzenepropanoic acid deriv. ABI-007 Abraxane Benzenepropanoic acid, b-(benzoylamino)-.alpha.-hydroxy-, (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-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, (aR,bS)- Capxol Ebetaxel Lipopac ONXOL Paclitaxel Paclitaxel (JAN/USP) Paxceed Paxene Plaxicel Taxalbin Taxol A Taxol.rtm. (registered trademark) Yewtaxan BMS-181339-01 DRG-0190 HSDB 6839 MBT 0206 QW 8184
Wiley ID 1417615