| SpectraBase Compound ID | Ekj0O0oiT6N |
|---|---|
| InChI | InChI=1S/C29H32O13/c1-13-11-20-9-8-10-21(37-16(4)32)24(20)26(23(13)14(2)30)42-29-28(40-19(7)35)27(39-18(6)34)25(38-17(5)33)22(41-29)12-36-15(3)31/h8-11,22,25,27-29H,12H2,1-7H3/t22-,25-,27+,28-,29+/m1/s1 |
| InChIKey | ISQMYXWBHQCGRO-YFTHNEECSA-N |
| Mol Weight | 588.6 g/mol |
| Molecular Formula | C29H32O13 |
| Exact Mass | 588.184291 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6FazpIfFsUB |
|---|---|
| Name | Neposide, 5ac derivative |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 588.184291077 u |
| Formula | C29H32O13 |
| InChI | InChI=1S/C29H32O13/c1-13-11-20-9-8-10-21(37-16(4)32)24(20)26(23(13)14(2)30)42-29-28(40-19(7)35)27(39-18(6)34)25(38-17(5)33)22(41-29)12-36-15(3)31/h8-11,22,25,27-29H,12H2,1-7H3/t22-,25-,27+,28-,29+/m1/s1 |
| InChIKey | ISQMYXWBHQCGRO-YFTHNEECSA-N |
| Molecular Weight | 588.562 g/mol |
| SMILES | C(C)(C1=C(C2=C(C=C1C)C=CC=C2OC(=O)C)O[C@]1([C@](OC(=O)C)([C@@](OC(=O)C)([C@](OC(=O)C)([C@](O1)(COC(=O)C)[H])[H])[H])[H])[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.96483 |