Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 10:25:54 UTC |
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Updated at | 2022-09-10 10:25:54 UTC |
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NP-MRD ID | NP0298897 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,7,9,12-tetrakis(acetyloxy)-5,6,11,14-tetraoxapentaphen-1-yl acetate |
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Description | 3,7,9,12-Tetrakis(acetyloxy)-5,6,11,14-tetraoxapentaphen-1-yl acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 3,7,9,12-Tetrakis(acetyloxy)-5,6,11,14-tetraoxapentaphen-1-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1=CC(OC(C)=O)=C2OC3=C4OC5=CC(OC(C)=O)=CC(OC(C)=O)=C5OC4=CC(OC(C)=O)=C3OC2=C1 InChI=1S/C28H20O14/c1-11(29)34-16-6-18(36-13(3)31)24-20(8-16)40-27-23(39-24)10-22(38-15(5)33)26-28(27)42-25-19(37-14(4)32)7-17(35-12(2)30)9-21(25)41-26/h6-10H,1-5H3 |
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Synonyms | Value | Source |
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3,7,9,12-Tetrakis(acetyloxy)-5,6,11,14-tetraoxapentaphen-1-yl acetic acid | Generator | Pentaacetate 5,8,13,14-tetraoxapentaphene-1,3,6,9,11-pentyl ester | Generator |
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Chemical Formula | C28H20O14 |
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Average Mass | 580.4540 Da |
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Monoisotopic Mass | 580.08531 Da |
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IUPAC Name | 3,7,9,12-tetrakis(acetyloxy)-5,6,11,14-tetraoxapentaphen-1-yl acetate |
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Traditional Name | 3,7,9,12-tetrakis(acetyloxy)-5,6,11,14-tetraoxapentaphen-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1=CC(OC(C)=O)=C2OC3=C4OC5=CC(OC(C)=O)=CC(OC(C)=O)=C5OC4=CC(OC(C)=O)=C3OC2=C1 |
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InChI Identifier | InChI=1S/C28H20O14/c1-11(29)34-16-6-18(36-13(3)31)24-20(8-16)40-27-23(39-24)10-22(38-15(5)33)26-28(27)42-25-19(37-14(4)32)7-17(35-12(2)30)9-21(25)41-26/h6-10H,1-5H3 |
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InChI Key | ONZHILKXNGEYML-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Benzenoid
- Heteroaromatic compound
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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