| SpectraBase Compound ID | 5cc8rIdxWF6 |
|---|---|
| InChI | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-17,19,21-24,26,29H,3,7-15H2,1-2,4-6H3/t19-,21+,22-,23+,24+,26+,27+,28-/m1/s1 |
| InChIKey | CGPZMGRJXFVBDD-LTOXSCOASA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C28H44O2 |
| Exact Mass | 412.334131 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DCJpdmS1Kxz |
|---|---|
| Name | 3-beta-Hydroxy-24-methylenecholest-5-en-7-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.334130655 u |
| Formula | C28H44O2 |
| InChI | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-17,19,21-24,26,29H,3,7-15H2,1-2,4-6H3/t19-,21+,22-,23+,24+,26+,27+,28-/m1/s1 |
| InChIKey | CGPZMGRJXFVBDD-LTOXSCOASA-N |
| Molecular Weight | 412.658 g/mol |
| SMILES | C1(=O)[C@]2([C@]3([C@@]([C@](CC3)([C@@](CCC(=C)C(C)C)(C)[H])[H])(CC[C@@]2([C@@]2(C(C[C@](CC2)(O)[H])=C1)C)[H])C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.862599 |