| SpectraBase Compound ID | 3psJNIiQSCs |
|---|---|
| InChI | InChI=1S/C33H52O5/c1-20-10-14-26-30(4,5)28(37-21(2)34)16-18-32(26,8)23(20)11-12-24-25(36)13-15-27-31(6,7)29(38-22(3)35)17-19-33(24,27)9/h23-24,26-29H,1,10-19H2,2-9H3/t23-,24?,26?,27?,28-,29-,32+,33?/m0/s1 |
| InChIKey | KZDLZUALEIEHHU-LEQLEADYSA-N |
| Mol Weight | 528.8 g/mol |
| Molecular Formula | C33H52O5 |
| Exact Mass | 528.381475 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6PVzveP2ID3 |
|---|---|
| Name | 3.beta.,21.alpha.-Diacetoxy-26-nor-8,14-seco-gamma-ser-14(27)-en-8-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 528.381474769 u |
| Formula | C33H52O5 |
| InChI | InChI=1S/C33H52O5/c1-20-10-14-26-30(4,5)28(37-21(2)34)16-18-32(26,8)23(20)11-12-24-25(36)13-15-27-31(6,7)29(38-22(3)35)17-19-33(24,27)9/h23-24,26-29H,1,10-19H2,2-9H3/t23-,24?,26?,27?,28-,29-,32+,33?/m0/s1 |
| InChIKey | KZDLZUALEIEHHU-LEQLEADYSA-N |
| Molecular Weight | 528.774 g/mol |
| SMILES | [C@@]12(C(C(C)(C)[C@](CC2)(OC(=O)C)[H])CCC([C@@]1(CCC1C2(C(C(C)(C)[C@](CC2)(OC(=O)C)[H])CCC1=O)C)[H])=C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.911458 |