| SpectraBase Compound ID | 6jKwMcxtVq9 |
|---|---|
| InChI | InChI=1S/C30H50O3/c1-17-9-11-27(5)13-14-28(6)19(24(27)18(17)2)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h15,17-18,20-25,31-33H,9-14,16H2,1-8H3/t17-,18+,20-,21?,22-,23-,24?,25?,27-,28-,29-,30-/m1/s1 |
| InChIKey | DGPSWRZULAAATP-ZFSFAOPDSA-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 | Cb2mdOYYnxu |
|---|---|
| Name | 1-beta,3-alpha,11-alpha-Trihydroxy-urs-12-ene |
| 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/c1-17-9-11-27(5)13-14-28(6)19(24(27)18(17)2)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h15,17-18,20-25,31-33H,9-14,16H2,1-8H3/t17-,18+,20-,21?,22-,23-,24?,25?,27-,28-,29-,30-/m1/s1 |
| InChIKey | DGPSWRZULAAATP-ZFSFAOPDSA-N |
| Molecular Weight | 458.727 g/mol |
| SMILES | [C@]1(O)(C[C@@](O)(C(C)(C)C2CC[C@]3(C)C([C@@]12C)[C@](O)(C=C1[C@@]3(C)CC[C@]2(C)C1[C@@](C)([C@](C)(CC2)[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.838441 |