Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:37:27 UTC |
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Updated at | 2022-09-09 22:37:27 UTC |
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NP-MRD ID | NP0291504 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,3s,5r,10r)-5-ethenyl-2,5,11,11-tetramethyl-12-oxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0²,⁷]pentadec-13-en-3-yl acetate |
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Description | (1R,2S,3S,5R,10R)-5-ethenyl-2,5,11,11-tetramethyl-12-oxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0²,⁷]Pentadec-13-en-3-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (1R,2S,3S,5R,10R)-5-ethenyl-2,5,11,11-tetramethyl-12-oxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0²,⁷]Pentadec-13-en-3-yl acetate. |
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Structure | CC(=O)O[C@H]1C[C@@](C)(CC2CC[C@]34O[C@]3(C=CC(=O)C4(C)C)[C@]12C)C=C InChI=1S/C22H30O4/c1-7-19(5)12-15-8-10-21-18(3,4)16(24)9-11-22(21,26-21)20(15,6)17(13-19)25-14(2)23/h7,9,11,15,17H,1,8,10,12-13H2,2-6H3/t15?,17-,19+,20-,21+,22+/m0/s1 |
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Synonyms | Value | Source |
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(1R,2S,3S,5R,10R)-5-Ethenyl-2,5,11,11-tetramethyl-12-oxo-15-oxatetracyclo[8.4.1.0,.0,]pentadec-13-en-3-yl acetic acid | Generator |
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Chemical Formula | C22H30O4 |
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Average Mass | 358.4780 Da |
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Monoisotopic Mass | 358.21441 Da |
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IUPAC Name | (1R,2S,3S,5R,10R)-5-ethenyl-2,5,11,11-tetramethyl-12-oxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{2,7}]pentadec-13-en-3-yl acetate |
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Traditional Name | (1R,2S,3S,5R,10R)-5-ethenyl-2,5,11,11-tetramethyl-12-oxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{2,7}]pentadec-13-en-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1C[C@@](C)(CC2CC[C@]34O[C@]3(C=CC(=O)C4(C)C)[C@]12C)C=C |
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InChI Identifier | InChI=1S/C22H30O4/c1-7-19(5)12-15-8-10-21-18(3,4)16(24)9-11-22(21,26-21)20(15,6)17(13-19)25-14(2)23/h7,9,11,15,17H,1,8,10,12-13H2,2-6H3/t15?,17-,19+,20-,21+,22+/m0/s1 |
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InChI Key | DMXMOCZWZYYLSM-KANFKTQASA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Cyclohexenone
- Oxepane
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- 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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