| SpectraBase Compound ID | VYxpCLZFcv |
|---|---|
| InChI | InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 |
| InChIKey | YCBSMEKEDOHEQI-QHQGJMPNSA-N |
| Mol Weight | 470.7 g/mol |
| Molecular Formula | C31H50O3 |
| Exact Mass | 470.375995 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KngFGbq8fPy |
|---|---|
| Name | Methyl-3-beta-hydroxy-urs-12-en-28-oate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 470.375995467 u |
| Formula | C31H50O3 |
| InChI | InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 |
| InChIKey | YCBSMEKEDOHEQI-QHQGJMPNSA-N |
| Molecular Weight | 470.738 g/mol |
| SMILES | [C@@]1(O)(CC[C@]2([C@](C1(C)C)(CC[C@@]1([C@@]2(CC=C2[C@]1(CC[C@@]1([C@]2([C@]([C@@](CC1)(C)[H])(C)[H])[H])C(=O)OC)C)[H])C)[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.854423 |