| SpectraBase Compound ID | C3V16OuSt5c |
|---|---|
| InChI | InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1 |
| InChIKey | QPJTWGLLJWBDQW-KMMMXHTBSA-N |
| Mol Weight | 456.7 g/mol |
| Molecular Formula | C29H44O4 |
| Exact Mass | 456.32396 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1dup4FEx9c |
|---|---|
| Name | (-)-Callystatin A |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H44O4 |
| InChI | InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1 |
| InChIKey | QPJTWGLLJWBDQW-KMMMXHTBSA-N |
| Molecular Weight | 456.667 g/mol |
| SMILES | O[C@@]([C@@](C([C@@](\C=C\(\C=C\C[C@](\C=C/(\C=C\[C@@]1(OC(=O)C=CC1)[H])CC)(C)[H])C)(C)[H])=O)(C)[H])([C@](CC)(C)[H])[H] |
| SPLASH | splash10-0a4i-9400000000-45fa2ee678793142ca71 |
| Source of Spectrum | QF-8-4282-0 |
| Synonyms | (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxo-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-5,9,11,13,15-pentamethyl-14-oxidanyl-12-oxidanylidene-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one |
| Wiley ID | 1557985 |