![2H-Pyran, tetrahydro-2-[[(3.beta.,20S)-21-iodo-20-methylpregn-7-en-3-yl]oxy]-](/api/spectrum/GqR9std3DkG/structure.png?h=300&w=458 "2H-Pyran, tetrahydro-2-[[(3.beta.,20S)-21-iodo-20-methylpregn-7-en-3-yl]oxy]-")
| SpectraBase Compound ID | 5iBIuxys2gY |
|---|---|
| InChI | InChI=1S/C27H43IO2/c1-18(17-28)22-9-10-23-21-8-7-19-16-20(30-25-6-4-5-15-29-25)11-13-26(19,2)24(21)12-14-27(22,23)3/h8,18-20,22-25H,4-7,9-17H2,1-3H3/t18-,19?,20+,22-,23+,24+,25?,26+,27-/m1/s1 |
| InChIKey | CJQJQGRLJZNFQN-CRHOZFEHSA-N |
| Mol Weight | 526.5 g/mol |
| Molecular Formula | C27H43IO2 |
| Exact Mass | 526.230776 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GqR9std3DkG |
|---|---|
| Name | 2H-Pyran, tetrahydro-2-[[(3.beta.,20S)-21-iodo-20-methylpregn-7-en-3-yl]oxy]- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 526.230775623 u |
| Formula | C27H43IO2 |
| InChI | InChI=1S/C27H43IO2/c1-18(17-28)22-9-10-23-21-8-7-19-16-20(30-25-6-4-5-15-29-25)11-13-26(19,2)24(21)12-14-27(22,23)3/h8,18-20,22-25H,4-7,9-17H2,1-3H3/t18-,19?,20+,22-,23+,24+,25?,26+,27-/m1/s1 |
| InChIKey | CJQJQGRLJZNFQN-CRHOZFEHSA-N |
| Molecular Weight | 526.543 g/mol |
| SMILES | C1=2[C@]3([C@]([C@@]([C@@](CI)(C)[H])(CC3)[H])(C)CC[C@@]1([C@]1(CC[C@](OC3OCCCC3)(CC1CC2)[H])C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.921278 |