![2,3,cis-3A,4,cis-5,Trans-9B-hexahydro-7-methoxy-beta,3,5-trihydroxy-1H-benz[E]indene-3-ethanol, alpha,beta,5-triacetate](/api/spectrum/3jBVBkEqL9G/structure.png?h=300&w=458 "2,3,cis-3A,4,cis-5,Trans-9B-hexahydro-7-methoxy-beta,3,5-trihydroxy-1H-benz[E]indene-3-ethanol, alpha,beta,5-triacetate")
| SpectraBase Compound ID | HpgQvq7P4Aj |
|---|---|
| InChI | InChI=1S/C22H28O8/c1-12(23)28-11-21(30-14(3)25)22(26)8-7-17-16-6-5-15(27-4)9-18(16)20(10-19(17)22)29-13(2)24/h5-6,9,17,19-21,26H,7-8,10-11H2,1-4H3/t17-,19?,20+,21?,22+/m0/s1 InChI=1S/C22H28O8/c1-12(23)28-11-21(30-14(3)25)22(26)8-7-17-16-6-5-15(27-4)9-18(16)20(10-19(17)22)29-13(2)24/h5-6,9,17,19-21,26H,7-8,10-11H2,1-4H3/t17-,19?,20+,21?,22+/m1/s1 |
| InChIKey | YLHNNROBHJFMCK-KWVSMZBWSA-N |
| Mol Weight | 420.46 g/mol |
| Molecular Formula | C22H28O8 |
| Exact Mass | 420.178418 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 3jBVBkEqL9G |
|---|---|
| Name | 2,3,cis-3A,4,cis-5,Trans-9B-hexahydro-7-methoxy-beta,3,5-trihydroxy-1H-benz[E]indene-3-ethanol, alpha,beta,5-triacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 420.178417854 u |
| Formula | C22H28O8 |
| InChI | InChI=1S/C22H28O8/c1-12(23)28-11-21(30-14(3)25)22(26)8-7-17-16-6-5-15(27-4)9-18(16)20(10-19(17)22)29-13(2)24/h5-6,9,17,19-21,26H,7-8,10-11H2,1-4H3/t17-,19?,20+,21?,22+/m0/s1 |
| InChIKey | YLHNNROBHJFMCK-KWVSMZBWSA-N |
| Molecular Weight | 420.458 g/mol |
| SMILES | O[C@@]1(CC[C@@]2(C1C[C@](C1=C2C=CC(=C1)OC)(OC(C)=O)[H])[H])C(OC(C)=O)COC(C)=O |
| Spectrum/Structure Validation Score (Raman) | 0.930912 |