Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 03:03:50 UTC |
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Updated at | 2022-09-07 03:03:51 UTC |
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NP-MRD ID | NP0242688 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 12-(acetyloxy)-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoate |
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Description | Asbestinin 4 belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 12-(acetyloxy)-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoate is found in Briareum asbestinum. Asbestinin 4 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCC(=O)OC1C2C3CC(=C)C(=O)CC(OC(C)=O)C4(C)OCC(C)C(CC1C)C2C4O3 InChI=1S/C26H38O7/c1-7-8-21(29)33-24-14(3)9-17-15(4)12-30-26(6)20(31-16(5)27)11-18(28)13(2)10-19-23(24)22(17)25(26)32-19/h14-15,17,19-20,22-25H,2,7-12H2,1,3-6H3 |
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Synonyms | Value | Source |
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12-(Acetyloxy)-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoic acid | Generator |
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Chemical Formula | C26H38O7 |
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Average Mass | 462.5830 Da |
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Monoisotopic Mass | 462.26175 Da |
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IUPAC Name | 12-(acetyloxy)-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoate |
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Traditional Name | 12-(acetyloxy)-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)OC1C2C3CC(=C)C(=O)CC(OC(C)=O)C4(C)OCC(C)C(CC1C)C2C4O3 |
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InChI Identifier | InChI=1S/C26H38O7/c1-7-8-21(29)33-24-14(3)9-17-15(4)12-30-26(6)20(31-16(5)27)11-18(28)13(2)10-19-23(24)22(17)25(26)32-19/h14-15,17,19-20,22-25H,2,7-12H2,1,3-6H3 |
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InChI Key | ATAZXGNJBNBIBQ-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Oxepane
- Dicarboxylic acid or derivatives
- Fatty acyl
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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