| SpectraBase Compound ID | 4zHW1SI3PxH |
|---|---|
| InChI | InChI=1S/C33H52O4/c1-8-36-31(35)19-24(21(2)3)10-9-22(4)28-13-14-29-27-12-11-25-20-26(37-23(5)34)15-17-32(25,6)30(27)16-18-33(28,29)7/h10,12,21-22,25-26,28-30H,8-9,11,13-20H2,1-7H3/b24-10-/t22-,25+,26+,28-,29+,30+,32+,33-/m1/s1 |
| InChIKey | LTQQAQMGZQZREK-WUOXVFQISA-N |
| Mol Weight | 512.8 g/mol |
| Molecular Formula | C33H52O4 |
| Exact Mass | 512.38656 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | C7wH1fgHOHH |
|---|---|
| Name | Ethyl ester of (22E,24S)-3.beta.-acetoxy-5.alpha.-stigmasta-7,23-dien-29-oic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 512.386560150 u |
| Formula | C33H52O4 |
| InChI | InChI=1S/C33H52O4/c1-8-36-31(35)19-24(21(2)3)10-9-22(4)28-13-14-29-27-12-11-25-20-26(37-23(5)34)15-17-32(25,6)30(27)16-18-33(28,29)7/h10,12,21-22,25-26,28-30H,8-9,11,13-20H2,1-7H3/b24-10-/t22-,25+,26+,28-,29+,30+,32+,33-/m1/s1 |
| InChIKey | LTQQAQMGZQZREK-WUOXVFQISA-N |
| Molecular Weight | 512.775 g/mol |
| SMILES | C=12[C@]3([C@]([C@@]([C@@](C\C=C\(CC(=O)OCC)C(C)C)(C)[H])(CC3)[H])(C)CC[C@@]2([C@]2(CC[C@](OC(=O)C)(C[C@@]2(CC1)[H])[H])C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.97108 |