| SpectraBase Compound ID | 9JYshmZFrCN |
|---|---|
| InChI | InChI=1S/C31H50O4/c1-19(2)9-8-10-20(3)25-11-12-26-24-18-29(35-22(5)33)28-17-23(34-21(4)32)13-15-31(28,7)27(24)14-16-30(25,26)6/h18-20,23,25-29H,8-17H2,1-7H3/t20-,23+,25-,26+,27+,28-,29+,30-,31-/m1/s1 |
| InChIKey | BLPRWFZHNWTLOP-NODBSLBASA-N |
| Mol Weight | 486.7 g/mol |
| Molecular Formula | C31H50O4 |
| Exact Mass | 486.37091 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6ZnfjVGaamb |
|---|---|
| Name | 5.alpha.-Cholest-7-ene-3.beta.,6.alpha.-diol - diacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 486.370910086 u |
| Formula | C31H50O4 |
| InChI | InChI=1S/C31H50O4/c1-19(2)9-8-10-20(3)25-11-12-26-24-18-29(35-22(5)33)28-17-23(34-21(4)32)13-15-31(28,7)27(24)14-16-30(25,26)6/h18-20,23,25-29H,8-17H2,1-7H3/t20-,23+,25-,26+,27+,28-,29+,30-,31-/m1/s1 |
| InChIKey | BLPRWFZHNWTLOP-NODBSLBASA-N |
| Molecular Weight | 486.737 g/mol |
| SMILES | C1=2[C@@]([C@]3(CC[C@](OC(=O)C)(C[C@@]3([C@](C2)(OC(=O)C)[H])[H])[H])C)(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.954416 |