| SpectraBase Compound ID | HTutzEuxlP0 |
|---|---|
| InChI | InChI=1S/C28H44O4/c1-18(7-6-8-26(30)31-5)23-11-12-24-22-10-9-20-17-21(32-19(2)29)13-15-27(20,3)25(22)14-16-28(23,24)4/h9,18,21-25H,6-8,10-17H2,1-5H3/t18-,21+,22?,23?,24?,25?,27+,28-/m1/s1 |
| InChIKey | TYJYTLSSLZGQBS-KQQNEQDASA-N |
| Mol Weight | 444.7 g/mol |
| Molecular Formula | C28H44O4 |
| Exact Mass | 444.32396 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1AnbHN3fkVz |
|---|---|
| Name | Methyl 3.beta.-acetoxy-23A-homo-5-cholen-24-oate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 444.323959893 u |
| Formula | C28H44O4 |
| InChI | InChI=1S/C28H44O4/c1-18(7-6-8-26(30)31-5)23-11-12-24-22-10-9-20-17-21(32-19(2)29)13-15-27(20,3)25(22)14-16-28(23,24)4/h9,18,21-25H,6-8,10-17H2,1-5H3/t18-,21+,22?,23?,24?,25?,27+,28-/m1/s1 |
| InChIKey | TYJYTLSSLZGQBS-KQQNEQDASA-N |
| Molecular Weight | 444.656 g/mol |
| SMILES | [C@@]12(C(C3CC=C4[C@@](C3CC2)(CC[C@](OC(=O)C)(C4)[H])C)CCC1[C@@](CCCC(=O)OC)(C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.972632 |