Epothilone C

SpectraBase Compound ID	KX3CFbBScy0
InChI	InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
InChIKey	BEFZAMRWPCMWFJ-QJKGZULSSA-N Google Search
Mol Weight	477.7 g/mol
Molecular Formula	C26H39NO5S
Exact Mass	477.254895 g/mol

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SpectraBase Spectrum ID	1Ilkvl5qetn
Name	Epothilone C
Alternate Name(s)	(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-quinone (4S,7R,8S,9S,13Z,16S)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(oxidanyl)-1-oxacyclohexadec-13-ene-2,6-dione
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C26H39NO5S
InChI	InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
InChIKey	BEFZAMRWPCMWFJ-QJKGZULSSA-N
Molecular Weight	477.660 g/mol
SMILES	O[C@@]1([C@](C(C([C@](CC(O[C@@](C\C=C/CCC[C@@]1(C)[H])(\C(=C\c1nc(C)sc1)C)[H])=O)(O)[H])(C)C)=O)(C)[H])[H]
SPLASH	splash10-05mo-9510000000-0db3874329120df64ff2
Source of Spectrum	QE-8-3755-3
Wiley ID	1557914