Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:08:26 UTC |
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Updated at | 2022-09-09 22:08:26 UTC |
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NP-MRD ID | NP0291153 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl hexadecanoate |
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Description | 4-(Acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]Octadecan-5-yl hexadecanoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 4-(Acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]Octadecan-5-yl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCCCCCCCCCCCCCC(=O)OC1C(OC(C)=O)C2OC34CC(=O)OC(C5=COC=C5)C3(C)CC(C4=C)C(=O)C2(C)C(OC1(C)C)C=O InChI=1S/C43H62O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(46)51-38-35(50-29(3)45)39-42(7,32(26-44)53-40(38,4)5)36(48)31-24-41(6)37(30-22-23-49-27-30)52-34(47)25-43(41,54-39)28(31)2/h22-23,26-27,31-32,35,37-39H,2,8-21,24-25H2,1,3-7H3 |
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Synonyms | Value | Source |
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4-(Acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0,.0,]octadecan-5-yl hexadecanoic acid | Generator | 4-(Acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl hexadecanoic acid | Generator |
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Chemical Formula | C43H62O11 |
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Average Mass | 754.9580 Da |
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Monoisotopic Mass | 754.42921 Da |
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IUPAC Name | 4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl hexadecanoate |
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Traditional Name | 4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl hexadecanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCC(=O)OC1C(OC(C)=O)C2OC34CC(=O)OC(C5=COC=C5)C3(C)CC(C4=C)C(=O)C2(C)C(OC1(C)C)C=O |
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InChI Identifier | InChI=1S/C43H62O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(46)51-38-35(50-29(3)45)39-42(7,32(26-44)53-40(38,4)5)36(48)31-24-41(6)37(30-22-23-49-27-30)52-34(47)25-43(41,54-39)28(31)2/h22-23,26-27,31-32,35,37-39H,2,8-21,24-25H2,1,3-7H3 |
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InChI Key | ZJKRXJKDQHQSET-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three 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 | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Delta valerolactone
- Fatty acid ester
- Oxepane
- Delta_valerolactone
- Fatty acyl
- Oxane
- Heteroaromatic compound
- Furan
- Carboxylic acid ester
- Ketone
- Lactone
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Aldehyde
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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