SpectraBase Compound ID | AO0ESOBNVOx |
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InChI | InChI=1S/C38H44N2O8/c1-39-13-12-24-19-35(47-6)36(21-27(24)28(39)15-22-7-9-32(44-3)30(41)16-22)48-38-25(8-10-33(45-4)37(38)43)17-29-26-20-31(42)34(46-5)18-23(26)11-14-40(29)2/h7-10,16,18-21,28-29,41-43H,11-15,17H2,1-6H3/t28-,29-/m0/s1 |
InChIKey | TVEKCIXYGVSZJV-VMPREFPWSA-N |
Mol Weight | 656.8 g/mol |
Molecular Formula | C38H44N2O8 |
Exact Mass | 656.309766 g/mol |
SpectraBase Spectrum ID | 1qM9VeKXgdJ |
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Name | Efatine |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 656.309766377 u |
Formula | C38H44N2O8 |
InChI | InChI=1S/C38H44N2O8/c1-39-13-12-24-19-35(47-6)36(21-27(24)28(39)15-22-7-9-32(44-3)30(41)16-22)48-38-25(8-10-33(45-4)37(38)43)17-29-26-20-31(42)34(46-5)18-23(26)11-14-40(29)2/h7-10,16,18-21,28-29,41-43H,11-15,17H2,1-6H3/t28-,29-/m0/s1 |
InChIKey | TVEKCIXYGVSZJV-VMPREFPWSA-N |
Molecular Weight | 656.776 g/mol |
SMILES | C1(OC=2C=C3[C@@](N(C)CCC3=CC2OC)(CC2=CC(O)=C(C=C2)OC)[H])=C(C(OC)=CC=C1C[C@]1(C2=C(C=C(C(=C2)O)OC)CCN1C)[H])O |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.946537 |