| SpectraBase Compound ID | 4oyo6nsOflc |
|---|---|
| InChI | InChI=1S/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18?,19+,22-,23-,25-/m0/s1 |
| InChIKey | PPADMZQKLQKZMX-NJBAOKSHSA-N |
| Mol Weight | 477.7 g/mol |
| Molecular Formula | C26H39NO5S |
| Exact Mass | 477.254895 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LQ6KGTNQhtc |
|---|---|
| Name | Epothilone D-1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H39NO5S |
| InChI | InChI=1S/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18?,19+,22-,23-,25-/m0/s1 |
| InChIKey | PPADMZQKLQKZMX-NJBAOKSHSA-N |
| Molecular Weight | 477.660 g/mol |
| SMILES | O[C@@]1(C(C([C@@]([C@]([C@](CCC\C(=C/C[C@](OC(C1)=O)(\C(=C\c1nc(C)sc1)C)[H])C)(C)[H])(O)[H])(C)[H])=O)C)[H] |
| SPLASH | splash10-0gb9-0932000000-030db1379c567a04da03 |
| Source of Spectrum | G4-64-854-17 |
| Synonyms | Epothilone D-2 (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9,13-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-5,7,9,13-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-5,7,9,13-tetramethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione (4S,7R,8S,9S,13Z,16S)-5,7,9,13-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 |
| Wiley ID | 1609111 |