Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 04:54:56 UTC |
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Updated at | 2022-09-05 04:54:56 UTC |
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NP-MRD ID | NP0208056 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4r,5r,8r,11r,12s)-5-isopropyl-4,12-dimethyl-13-oxapentacyclo[10.2.2.0¹,⁹.0⁴,⁸.0⁹,¹¹]hexadecan-14-one |
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Description | (1R,4R,5R,8R,11R,12S)-4,12-dimethyl-5-(propan-2-yl)-13-oxapentacyclo[10.2.2.0¹,⁹.0⁴,⁸.0⁹,¹¹]Hexadecan-14-one belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. (1r,4r,5r,8r,11r,12s)-5-isopropyl-4,12-dimethyl-13-oxapentacyclo[10.2.2.0¹,⁹.0⁴,⁸.0⁹,¹¹]hexadecan-14-one is found in Azorella cryptantha. Based on a literature review very few articles have been published on (1R,4R,5R,8R,11R,12S)-4,12-dimethyl-5-(propan-2-yl)-13-oxapentacyclo[10.2.2.0¹,⁹.0⁴,⁸.0⁹,¹¹]Hexadecan-14-one. |
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Structure | CC(C)[C@H]1CC[C@H]2C34C[C@H]3[C@]3(C)CC[C@@]4(CC[C@]12C)C(=O)O3 InChI=1S/C20H30O2/c1-12(2)13-5-6-14-17(13,3)7-9-19-10-8-18(4,22-16(19)21)15-11-20(14,15)19/h12-15H,5-11H2,1-4H3/t13-,14-,15+,17-,18+,19+,20?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O2 |
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Average Mass | 302.4580 Da |
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Monoisotopic Mass | 302.22458 Da |
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IUPAC Name | (1R,4R,5R,8R,11R,12S)-4,12-dimethyl-5-(propan-2-yl)-13-oxapentacyclo[10.2.2.0^{1,9}.0^{4,8}.0^{9,11}]hexadecan-14-one |
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Traditional Name | (1R,4R,5R,8R,11R,12S)-5-isopropyl-4,12-dimethyl-13-oxapentacyclo[10.2.2.0^{1,9}.0^{4,8}.0^{9,11}]hexadecan-14-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@H]1CC[C@H]2C34C[C@H]3[C@]3(C)CC[C@@]4(CC[C@]12C)C(=O)O3 |
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InChI Identifier | InChI=1S/C20H30O2/c1-12(2)13-5-6-14-17(13,3)7-9-19-10-8-18(4,22-16(19)21)15-11-20(14,15)19/h12-15H,5-11H2,1-4H3/t13-,14-,15+,17-,18+,19+,20?/m1/s1 |
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InChI Key | PVBHKDWHAKOECD-FLQPXRLYSA-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 lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Not Available |
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Direct Parent | Lactones |
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Alternative Parents | |
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Substituents | - Caprolactone
- Oxepane
- Delta_valerolactone
- Delta valerolactone
- Oxane
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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