| SpectraBase Compound ID | 3njXM07m9NW |
|---|---|
| InChI | InChI=1S/C27H40O6/c1-16(28)32-18(17-13-22(29)33-23(17)30)14-21-26(5)11-7-19-24(2,3)9-6-10-25(19,4)20(26)8-12-27(21)15-31-27/h13,18-21,23,30H,6-12,14-15H2,1-5H3/t18-,19+,20-,21+,23?,25+,26-,27?/m1/s1 |
| InChIKey | PGCSGQOPBCCZEV-HOHQKMJISA-N |
| Mol Weight | 460.6 g/mol |
| Molecular Formula | C27H40O6 |
| Exact Mass | 460.282489 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3hDdm8Dpif0 |
|---|---|
| Name | (16R)-Acetoxy-(25R,S)-hydroxy-13,24-epoxy-cheilanth-17-en-19,25-olide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 460.282489002 u |
| Formula | C27H40O6 |
| InChI | InChI=1S/C27H40O6/c1-16(28)32-18(17-13-22(29)33-23(17)30)14-21-26(5)11-7-19-24(2,3)9-6-10-25(19,4)20(26)8-12-27(21)15-31-27/h13,18-21,23,30H,6-12,14-15H2,1-5H3/t18-,19+,20-,21+,23?,25+,26-,27?/m1/s1 |
| InChIKey | PGCSGQOPBCCZEV-HOHQKMJISA-N |
| Molecular Weight | 460.611 g/mol |
| SMILES | C=1(C(OC(C1)=O)O)[C@@](C[C@]1([C@]2([C@]([C@]3(CCCC([C@@]3(CC2)[H])(C)C)C)([H])CCC11OC1)C)[H])(OC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.960091 |