| SpectraBase Compound ID | HVu88ve4F41 |
|---|---|
| InChI | InChI=1S/C34H52O6/c1-19(2)22-10-15-34(29(37)38)17-16-32(8)23(27(22)34)18-24(39-20(3)35)28-31(7)13-12-26(40-21(4)36)30(5,6)25(31)11-14-33(28,32)9/h22-28H,1,10-18H2,2-9H3,(H,37,38)/t22-,23?,24+,25?,26+,27?,28?,31-,32+,33+,34-/m0/s1 |
| InChIKey | NRCWQTOHNZVLAN-CKBXTALHSA-N |
| Mol Weight | 556.8 g/mol |
| Molecular Formula | C34H52O6 |
| Exact Mass | 556.376389 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4p1KueQdsBE |
|---|---|
| Name | 3-alpha,11-alpha-Diacetylimpressic-acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 556.376389388 u |
| Formula | C34H52O6 |
| InChI | InChI=1S/C34H52O6/c1-19(2)22-10-15-34(29(37)38)17-16-32(8)23(27(22)34)18-24(39-20(3)35)28-31(7)13-12-26(40-21(4)36)30(5,6)25(31)11-14-33(28,32)9/h22-28H,1,10-18H2,2-9H3,(H,37,38)/t22-,23?,24+,25?,26+,27?,28?,31-,32+,33+,34-/m0/s1 |
| InChIKey | NRCWQTOHNZVLAN-CKBXTALHSA-N |
| Molecular Weight | 556.784 g/mol |
| SMILES | [C@@]1(OC(=O)C)(C2[C@]([C@]3(C(C4[C@](CC3)(C(=O)O)CC[C@]4(C(=C)C)[H])C1)C)(CCC1[C@@]2(CC[C@](C1(C)C)(OC(=O)C)[H])C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.951915 |