![8,11,14,17,20,33,36,39,42,45-Decaoxa-51,52,53,54-tetraazapentacyclo[45.3.1.12,6.122,26.127,31]tetrapentaconta-1(51),2,4,6(54),22,24,26(53),27,29,31(52),47,49-dodecaene](/api/spectrum/CUSFeqPh1Tw/structure.png?h=300&w=458 "8,11,14,17,20,33,36,39,42,45-Decaoxa-51,52,53,54-tetraazapentacyclo[45.3.1.12,6.122,26.127,31]tetrapentaconta-1(51),2,4,6(54),22,24,26(53),27,29,31(52),47,49-dodecaene")
| SpectraBase Compound ID | 383K9lTxPqa |
|---|---|
| InChI | InChI=1S/C40H52N4O10/c1-5-33-29-51-25-21-47-17-13-45-14-19-49-23-27-53-31-35-7-3-11-39(43-35)40-12-4-8-36(44-40)32-54-28-24-50-20-16-46-15-18-48-22-26-52-30-34-6-2-10-38(42-34)37(9-1)41-33/h1-12H,13-32H2 |
| InChIKey | PMUAEWBQWRGXGM-UHFFFAOYSA-N |
| Mol Weight | 748.9 g/mol |
| Molecular Formula | C40H52N4O10 |
| Exact Mass | 748.368344 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CUSFeqPh1Tw |
|---|---|
| Name | 8,11,14,17,20,33,36,39,42,45-Decaoxa-51,52,53,54-tetraazapentacyclo[45.3.1.12,6.122,26.127,31]tetrapentaconta-1(51),2,4,6(54),22,24,26(53),27,29,31(52),47,49-dodecaene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 748.368343880 u |
| Formula | C40H52N4O10 |
| InChI | InChI=1S/C40H52N4O10/c1-5-33-29-51-25-21-47-17-13-45-14-19-49-23-27-53-31-35-7-3-11-39(43-35)40-12-4-8-36(44-40)32-54-28-24-50-20-16-46-15-18-48-22-26-52-30-34-6-2-10-38(42-34)37(9-1)41-33/h1-12H,13-32H2 |
| InChIKey | PMUAEWBQWRGXGM-UHFFFAOYSA-N |
| Molecular Weight | 748.874 g/mol |
| SMILES | C12=NC(COCCOCCOCCOCCOCC3=NC(C=4C=CC=C(COCCOCCOCCOCCOCC5=NC2=CC=C5)N4)=CC=C3)=CC=C1 |