| SpectraBase Compound ID | Gf51Y9E3Zmi |
|---|---|
| InChI | InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)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/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20?,22?,23?,24-,25?,28+,29-,30+/m0/s1 |
| InChIKey | UMTABACRBSGXGK-GQSMLFMBSA-N |
| Mol Weight | 458.7 g/mol |
| Molecular Formula | C30H50O3 |
| Exact Mass | 458.375995 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5Db4TSVJOeZ |
|---|---|
| Name | 24,25-Epoxy-3-beta,23-dihydroxy-7-tirucallene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 458.375995467 u |
| Formula | C30H50O3 |
| InChI | InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)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/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20?,22?,23?,24-,25?,28+,29-,30+/m0/s1 |
| InChIKey | UMTABACRBSGXGK-GQSMLFMBSA-N |
| Molecular Weight | 458.727 g/mol |
| SMILES | [C@@]1(O)(CC[C@]2(C(C1(C)C)CC=C1C2CC[C@@]2([C@@]1(CC[C@]2([C@@](C)(CC(O)C1C(O1)(C)C)[H])[H])C)C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.931705 |