![3'.beta.-[5.alpha.-Sigmast-7-ene-3.beta.-oxy]-dihydronepetalactone](/api/spectrum/C8s0XVhd5j8/structure.png?h=300&w=458 "3'.beta.-[5.alpha.-Sigmast-7-ene-3.beta.-oxy]-dihydronepetalactone")
| SpectraBase Compound ID | Cf5ZMWpYVUO |
|---|---|
| InChI | InChI=1S/C39H64O3/c1-9-27(23(2)3)12-10-24(4)32-16-17-33-31-15-13-28-22-29(18-20-38(28,7)34(31)19-21-39(32,33)8)41-37-26(6)30-14-11-25(5)35(30)36(40)42-37/h15,23-30,32-35,37H,9-14,16-22H2,1-8H3/t24-,25+,26?,27?,28?,29+,30-,32?,33?,34?,35-,37-,38+,39-/m1/s1 |
| InChIKey | HQVBFDJIAFDECK-JLIJCMMBSA-N |
| Mol Weight | 580.9 g/mol |
| Molecular Formula | C39H64O3 |
| Exact Mass | 580.485546 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | C8s0XVhd5j8 |
|---|---|
| Name | 3'.beta.-[5.alpha.-Sigmast-7-ene-3.beta.-oxy]-dihydronepetalactone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 580.485545918 u |
| Formula | C39H64O3 |
| InChI | InChI=1S/C39H64O3/c1-9-27(23(2)3)12-10-24(4)32-16-17-33-31-15-13-28-22-29(18-20-38(28,7)34(31)19-21-39(32,33)8)41-37-26(6)30-14-11-25(5)35(30)36(40)42-37/h15,23-30,32-35,37H,9-14,16-22H2,1-8H3/t24-,25+,26?,27?,28?,29+,30-,32?,33?,34?,35-,37-,38+,39-/m1/s1 |
| InChIKey | HQVBFDJIAFDECK-JLIJCMMBSA-N |
| Molecular Weight | 580.938 g/mol |
| SMILES | C=12C3[C@](C([C@@](CCC(C(C)C)CC)(C)[H])CC3)(C)CCC2[C@]2(CC[C@](O[C@@]3(OC(=O)[C@]4([C@@](C3C)(CC[C@@]4(C)[H])[H])[H])[H])(CC2CC1)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891183 |