| SpectraBase Compound ID | 2KgsUTZR6Nc |
|---|---|
| InChI | InChI=1S/C26H39NO6S/c1-16-10-8-6-7-9-11-21(19(14-28)12-20-15-34-18(3)27-20)33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h7,9,12,15-17,21-22,24,28-29,31H,6,8,10-11,13-14H2,1-5H3/b9-7-,19-12+/t16-,17+,21-,22-,24-/m0/s1 |
| InChIKey | RPXWIALRKLAACL-PNJPVOQVSA-N |
| Mol Weight | 493.7 g/mol |
| Molecular Formula | C26H39NO6S |
| Exact Mass | 493.249809 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 18G46WvMEZw |
|---|---|
| Name | Epothilone c-9 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H39NO6S |
| InChI | InChI=1S/C26H39NO6S/c1-16-10-8-6-7-9-11-21(19(14-28)12-20-15-34-18(3)27-20)33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h7,9,12,15-17,21-22,24,28-29,31H,6,8,10-11,13-14H2,1-5H3/b9-7-,19-12+/t16-,17+,21-,22-,24-/m0/s1 |
| InChIKey | RPXWIALRKLAACL-PNJPVOQVSA-N |
| Molecular Weight | 493.659 g/mol |
| SMILES | OC\C([C@@]1(C\C=C/CCC[C@@]([C@@]([C@](C(C([C@](CC(O1)=O)(O)[H])(C)C)=O)(C)[H])(O)[H])(C)[H])[H])=C\c1nc(C)sc1 |
| SPLASH | splash10-014i-0902000000-ba1432bcbc6d95b5a47c |
| Source of Spectrum | G4-64-854-27 |
| Synonyms | (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(hydroxymethyl)-2-(2-methylthiazol-4-yl)vinyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (4S,7R,8S,9S,13Z,16S)-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)-3-oxidanyl-prop-1-en-2-yl]-4,8-bis(oxidanyl)-1-oxacyclohexadec-13-ene-2,6-dione |
| Wiley ID | 1609101 |