| SpectraBase Compound ID | 2QdwxTQktEG |
|---|---|
| InChI | InChI=1S/C27H38ClNO7/c1-6-7-8-9-10-16(2)13-17(3)11-12-22(32)29-21-15-27(36-26(21)34-19(5)31)14-20(28)23(33-18(4)30)24-25(27)35-24/h11-14,16,21,23-26H,6-10,15H2,1-5H3,(H,29,32)/b12-11+,17-13+/t16-,21+,23+,24+,25+,26+,27+/m1/s1 |
| InChIKey | OVTGCWNEQGQFKT-UMLBIAJASA-N |
| Mol Weight | 524.1 g/mol |
| Molecular Formula | C27H38ClNO7 |
| Exact Mass | 523.23368 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | lwcw3dWU4 |
|---|---|
| Name | Gymnastatin E 1,7-Diacetate isomer |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H38ClNO7 |
| InChI | InChI=1S/C27H38ClNO7/c1-6-7-8-9-10-16(2)13-17(3)11-12-22(32)29-21-15-27(36-26(21)34-19(5)31)14-20(28)23(33-18(4)30)24-25(27)35-24/h11-14,16,21,23-26H,6-10,15H2,1-5H3,(H,29,32)/b12-11+,17-13+/t16-,21+,23+,24+,25+,26+,27+/m1/s1 |
| InChIKey | OVTGCWNEQGQFKT-UMLBIAJASA-N |
| Molecular Weight | 524.054 g/mol |
| SMILES | N([C@]1(C[C@@]2([C@@]3([C@@](O3)([C@](C(=C2)Cl)(OC(=O)C)[H])[H])[H])O[C@@]1(OC(=O)C)[H])[H])C(\C=C\C(=C\[C@@](CCCCCC)(C)[H])C)=O |
| SPLASH | splash10-116r-0343900000-fecb141e39abf83fecd6 |
| Source of Spectrum | KC-0-3597-8a |
| Synonyms | Acetic acid [(1R,2R,4'S,5R,5'R,6S)-5'-acetyloxy-3-chloro-4'-[[(2E,4E,6R)-4,6-dimethyl-1-oxododeca-2,4-dienyl]amino]-2-spiro[7-oxabicyclo[4.1.0]hept-3-ene-5,2'-oxolane]yl] ester [(1R,2R,4'S,5R,5'R,6S)-5'-acetyloxy-3-chloro-4'-[[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoyl]amino]spiro[7-oxabicyclo[4.1.0]hept-3-ene-5,2'-oxolane]-2-yl] acetate [(1R,2R,4'S,5R,5'R,6S)-5'-acetoxy-3-chloro-4'-[[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoyl]amino]spiro[7-oxabicyclo[4.1.0]hept-3-ene-5,2'-tetrahydrofuran]-2-yl] acetate [(1R,2R,4'S,5R,5'R,6S)-5'-acetyloxy-3-chloranyl-4'-[[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoyl]amino]spiro[7-oxabicyclo[4.1.0]hept-3-ene-5,2'-oxolane]-2-yl] ethanoate |
| Wiley ID | 826999 |