| SpectraBase Compound ID | BLqrycbhHMV |
|---|---|
| InChI | InChI=1S/C29H46O3/c1-18(19(2)16-27(31)32-6)15-20(3)24-9-10-25-23-8-7-21-17-22(30)11-13-28(21,4)26(23)12-14-29(24,25)5/h7,15,19-20,22-26,30H,8-14,16-17H2,1-6H3/b18-15+/t19-,20+,22-,23-,24+,25-,26-,28-,29+/m0/s1 |
| InChIKey | BKPPWZVEYXUFKY-BBGLYZAQSA-N |
| Mol Weight | 442.7 g/mol |
| Molecular Formula | C29H46O3 |
| Exact Mass | 442.344695 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | D6K3ZuVBhPc |
|---|---|
| Name | 27-Norergosta-5,22-dien-26-oic acid, 3-hydroxy-23-methyl-, methyl ester, (3.beta.,22E,24S)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.344695338 u |
| Formula | C29H46O3 |
| InChI | InChI=1S/C29H46O3/c1-18(19(2)16-27(31)32-6)15-20(3)24-9-10-25-23-8-7-21-17-22(30)11-13-28(21,4)26(23)12-14-29(24,25)5/h7,15,19-20,22-26,30H,8-14,16-17H2,1-6H3/b18-15+/t19-,20+,22-,23-,24+,25-,26-,28-,29+/m0/s1 |
| InChIKey | BKPPWZVEYXUFKY-BBGLYZAQSA-N |
| Molecular Weight | 442.684 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)[H])(CC[C@@]1([C@@](\C=C\([C@](CC(=O)OC)(C)[H])C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.961188 |