| SpectraBase Compound ID | 6omVPsU91Wg |
|---|---|
| InChI | InChI=1S/C30H38O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-12,23-24H,13-17H2,1-7H3/b10-8+,18-9+,26-19-/t23-,24-,29-,30-/m0/s1 |
| InChIKey | CXOJYPVZDPNKAI-WJBIETBOSA-N |
| Mol Weight | 462.6 g/mol |
| Molecular Formula | C30H38O4 |
| Exact Mass | 462.27701 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | E6PYvSPSDSy |
|---|---|
| Name | Stellettin-A |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 462.277009700 u |
| Formula | C30H38O4 |
| InChI | InChI=1S/C30H38O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-12,23-24H,13-17H2,1-7H3/b10-8+,18-9+,26-19-/t23-,24-,29-,30-/m0/s1 |
| InChIKey | CXOJYPVZDPNKAI-WJBIETBOSA-N |
| Molecular Weight | 462.630 g/mol |
| SMILES | C=1(OC(C(=CC1)C)=O)\C(=C\C=C\C(=C/1[C@@]2([C@]([C@]3(CCC(C([C@@]3(CC2)[H])(C)C)=O)C)(CC1=O)[H])C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891435 |