| SpectraBase Compound ID | JBbEyzLkhjD |
|---|---|
| InChI | InChI=1S/C30H42O/c1-5-9-21(2)26-14-15-27-25-13-12-22-20-24(31-23-10-7-6-8-11-23)16-18-29(22,3)28(25)17-19-30(26,27)4/h6-12,24-28H,5,13-20H2,1-4H3/b21-9-/t24?,25-,26+,27-,28-,29-,30+/m0/s1 |
| InChIKey | NRTQEHHOSFRMES-MSDXEFQZSA-N |
| Mol Weight | 418.7 g/mol |
| Molecular Formula | C30H42O |
| Exact Mass | 418.323566 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4u7zrgnf2cj |
|---|---|
| Name | Cholane-5,20(22)-diene-3B-phenoxy |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.323565971 u |
| Formula | C30H42O |
| InChI | InChI=1S/C30H42O/c1-5-9-21(2)26-14-15-27-25-13-12-22-20-24(31-23-10-7-6-8-11-23)16-18-29(22,3)28(25)17-19-30(26,27)4/h6-12,24-28H,5,13-20H2,1-4H3/b21-9-/t24?,25-,26+,27-,28-,29-,30+/m0/s1 |
| InChIKey | NRTQEHHOSFRMES-MSDXEFQZSA-N |
| Molecular Weight | 418.665 g/mol |
| SMILES | C1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(\C(=C/CC)C)[H])[H])C)[H])[H])C)OC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.855125 |