| SpectraBase Compound ID | 8FEAYbNOcu8 |
|---|---|
| InChI | InChI=1S/C39H46N2O8/c1-40-12-11-25-18-37(47-6)39(21-28(25)29(40)14-23-8-9-33(44-3)31(42)15-23)49-34-22-38(48-7)36(46-5)19-26(34)16-30-27-20-32(43)35(45-4)17-24(27)10-13-41(30)2/h8-9,15,17-22,29-30,42-43H,10-14,16H2,1-7H3/t29-,30-/m0/s1 |
| InChIKey | LZUAWASJLVYVGM-KYJUHHDHSA-N |
| Mol Weight | 670.8 g/mol |
| Molecular Formula | C39H46N2O8 |
| Exact Mass | 670.325416 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LWT2ZbB8Gy9 |
|---|---|
| Name | Malekulatine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 670.325416441 u |
| Formula | C39H46N2O8 |
| InChI | InChI=1S/C39H46N2O8/c1-40-12-11-25-18-37(47-6)39(21-28(25)29(40)14-23-8-9-33(44-3)31(42)15-23)49-34-22-38(48-7)36(46-5)19-26(34)16-30-27-20-32(43)35(45-4)17-24(27)10-13-41(30)2/h8-9,15,17-22,29-30,42-43H,10-14,16H2,1-7H3/t29-,30-/m0/s1 |
| InChIKey | LZUAWASJLVYVGM-KYJUHHDHSA-N |
| SMILES | C1=2[C@@](N(C)CCC2C=C(C(=C1)O)OC)(CC=1C(OC=2C=C3[C@@](N(C)CCC3=CC2OC)(CC2=CC(O)=C(C=C2)OC)[H])=CC(=C(C1)OC)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.947828 |