| SpectraBase Compound ID | 3atO9ZCHpC5 |
|---|---|
| InChI | InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1 |
| InChIKey | DCGUKHULKAAOPB-QBLSGNHRSA-N |
| Mol Weight | 474.7 g/mol |
| Molecular Formula | C30H50O4 |
| Exact Mass | 474.37091 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DWBZoPffodn |
|---|---|
| Name | 3-oxo-Threo-23,24,25-trihydroxy-tirucall-7-ene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 474.370910086 u |
| Formula | C30H50O4 |
| InChI | InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1 |
| InChIKey | DCGUKHULKAAOPB-QBLSGNHRSA-N |
| Molecular Weight | 474.726 g/mol |
| SMILES | C1(=O)CC[C@]2([C@](C1(C)C)(CC=C1[C@@]2(CC[C@@]2([C@@]1(CC[C@]2([C@@](C)(C[C@]([C@@](C(C)(C)O)(O)[H])(O)[H])[H])[H])C)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.912871 |