Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 10:26:29 UTC |
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Updated at | 2022-09-02 10:26:29 UTC |
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NP-MRD ID | NP0153733 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [16-(acetyloxy)-1,5,11,14,14-pentamethyl-7-oxo-2,6,13-trioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4-dien-12-yl]acetic acid |
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Description | 2-[16-(Acetyloxy)-1,5,11,14,14-pentamethyl-7-oxo-2,6,13-trioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]Heptadeca-3(8),4-dien-12-yl]acetic acid belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on 2-[16-(acetyloxy)-1,5,11,14,14-pentamethyl-7-oxo-2,6,13-trioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]Heptadeca-3(8),4-dien-12-yl]acetic acid. |
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Structure | CC(=O)OC1CC2(C)OC3=C(CC2C2(C)C(CC(O)=O)OC(C)(C)C12)C(=O)OC(C)=C3 InChI=1S/C23H30O8/c1-11-7-14-13(20(27)28-11)8-16-22(5,30-14)10-15(29-12(2)24)19-21(3,4)31-17(9-18(25)26)23(16,19)6/h7,15-17,19H,8-10H2,1-6H3,(H,25,26) |
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Synonyms | Value | Source |
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2-[16-(Acetyloxy)-1,5,11,14,14-pentamethyl-7-oxo-2,6,13-trioxatetracyclo[8.7.0.0,.0,]heptadeca-3(8),4-dien-12-yl]acetate | Generator |
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Chemical Formula | C23H30O8 |
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Average Mass | 434.4850 Da |
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Monoisotopic Mass | 434.19407 Da |
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IUPAC Name | 2-[16-(acetyloxy)-1,5,11,14,14-pentamethyl-7-oxo-2,6,13-trioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4-dien-12-yl]acetic acid |
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Traditional Name | [16-(acetyloxy)-1,5,11,14,14-pentamethyl-7-oxo-2,6,13-trioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4-dien-12-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC2(C)OC3=C(CC2C2(C)C(CC(O)=O)OC(C)(C)C12)C(=O)OC(C)=C3 |
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InChI Identifier | InChI=1S/C23H30O8/c1-11-7-14-13(20(27)28-11)8-16-22(5,30-14)10-15(29-12(2)24)19-21(3,4)31-17(9-18(25)26)23(16,19)6/h7,15-17,19H,8-10H2,1-6H3,(H,25,26) |
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InChI Key | SROITTFLAOXWQV-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 pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Pyranones and derivatives |
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Alternative Parents | |
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Substituents | - Pyranone
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Vinylogous ester
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- 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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