| SpectraBase Compound ID | 9vfLPXtl6SG |
|---|---|
| InChI | InChI=1S/C29H37IO4/c1-17-5-10-26(25(30)15-17)34-27(32)24-9-8-22-21-7-6-19-16-20(33-18(2)31)11-13-28(19,3)23(21)12-14-29(22,24)4/h5,9-10,15,19-23H,6-8,11-14,16H2,1-4H3/t19-,20?,21?,22?,23?,28-,29-/m0/s1 |
| InChIKey | KLQWPNOARYYWHW-RZIHTYEDSA-N |
| Mol Weight | 576.5 g/mol |
| Molecular Formula | C29H37IO4 |
| Exact Mass | 576.173655 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JlTmALlFAZT |
|---|---|
| Name | 2-Iodo-4-methylphenyl 6-acetyloxy-8A,10A-dimethytetradecahydrocyclopentaphenanthrene-1-carboxylate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 576.173654667 u |
| Formula | C29H37IO4 |
| InChI | InChI=1S/C29H37IO4/c1-17-5-10-26(25(30)15-17)34-27(32)24-9-8-22-21-7-6-19-16-20(33-18(2)31)11-13-28(19,3)23(21)12-14-29(22,24)4/h5,9-10,15,19-23H,6-8,11-14,16H2,1-4H3/t19-,20?,21?,22?,23?,28-,29-/m0/s1 |
| InChIKey | KLQWPNOARYYWHW-RZIHTYEDSA-N |
| Molecular Weight | 576.515 g/mol |
| SMILES | [C@]12(C(C(OC3=C(C=C(C=C3)C)I)=O)=CCC1C1CC[C@@]3([C@@](C1CC2)(CCC(OC(=O)C)C3)C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.936791 |