| SpectraBase Compound ID | BVNy1nTRCM2 |
|---|---|
| InChI | InChI=1S/C30H46O4/c1-16-8-13-29-15-14-28(7)27(6)12-9-18-25(3,4)19(31)10-11-26(18,5)22(27)20-23(33-20)30(28,34-24(29)32)21(29)17(16)2/h16-23,31H,8-15H2,1-7H3/t16-,17+,18?,19+,20+,21?,22?,23+,26+,27-,28+,29+,30-/m1/s1 |
| InChIKey | QDZJXGADUBRLJZ-IQHAYJFDSA-N |
| Mol Weight | 470.7 g/mol |
| Molecular Formula | C30H46O4 |
| Exact Mass | 470.33961 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | uBinQ3z3Tg |
|---|---|
| Name | 3-beta-Hydroxy-11-alpha,12-alpha-epoxy-urs-13-beta,28-olide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 470.339609957 u |
| Formula | C30H46O4 |
| InChI | InChI=1S/C30H46O4/c1-16-8-13-29-15-14-28(7)27(6)12-9-18-25(3,4)19(31)10-11-26(18,5)22(27)20-23(33-20)30(28,34-24(29)32)21(29)17(16)2/h16-23,31H,8-15H2,1-7H3/t16-,17+,18?,19+,20+,21?,22?,23+,26+,27-,28+,29+,30-/m1/s1 |
| InChIKey | QDZJXGADUBRLJZ-IQHAYJFDSA-N |
| Molecular Weight | 470.694 g/mol |
| SMILES | [C@@]12(O[C@]1(C1[C@]([C@]3([C@@]22C4[C@@](CC3)(CC[C@]([C@@]4(C)[H])(C)[H])C(O2)=O)C)(CCC2C([C@](CC[C@]12C)(O)[H])(C)C)C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.8244 |