Epothilone A

SpectraBase Compound ID	9tXrNpe0Yf8
InChI	InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
InChIKey	HESCAJZNRMSMJG-KKQRBIROSA-N Google Search
Mol Weight	493.7 g/mol
Molecular Formula	C26H39NO6S
Exact Mass	493.249809 g/mol

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SpectraBase Spectrum ID	2t2kpEMgGe
Name	Epothilone A
Alternate Name(s)	(1R,5S,6S,7R,10S,14S,16S)-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-bis(oxidanyl)-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-quinone
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Formula	C26H39NO6S
InChI	InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
InChIKey	HESCAJZNRMSMJG-KKQRBIROSA-N
Molecular Weight	493.659 g/mol
SMILES	O[C@]1([C@](CCC[C@@]2([C@](C[C@@](OC(C[C@@](C(C([C@@]1(C)[H])=O)(C)C)(O)[H])=O)([H])\C(C)=C\c1csc(n1)C)(O2)[H])[H])(C)[H])[H]
SPLASH	splash10-0bt9-5509100000-bd7953c7244d84bc2dca
Source of Spectrum	QE-8-3755-1
Wiley ID	1557909