Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 02:03:45 UTC |
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Updated at | 2022-09-12 02:03:46 UTC |
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NP-MRD ID | NP0322956 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1ar,2r,3ar,4s,5r,7ar,7bs)-4-[(3s)-5-hydroxy-3-methylpentyl]-4,5,7a,7b-tetramethyl-hexahydro-1ah-naphtho[1,2-b]oxiren-2-ol |
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Description | (1AS,1bR,4R,5S,5aR,7R,7aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-7-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (1ar,2r,3ar,4s,5r,7ar,7bs)-4-[(3s)-5-hydroxy-3-methylpentyl]-4,5,7a,7b-tetramethyl-hexahydro-1ah-naphtho[1,2-b]oxiren-2-ol is found in Symphyopappus compressus. Based on a literature review very few articles have been published on (1aS,1bR,4R,5S,5aR,7R,7aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-7-ol. |
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Structure | C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1O[C@@]21C InChI=1S/C20H36O3/c1-13(8-11-21)6-9-18(3)14(2)7-10-19(4)16(18)12-15(22)17-20(19,5)23-17/h13-17,21-22H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18-,19+,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H36O3 |
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Average Mass | 324.5050 Da |
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Monoisotopic Mass | 324.26645 Da |
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IUPAC Name | (1aS,1bR,4R,5S,5aR,7R,7aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-7-ol |
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Traditional Name | (1aS,1bR,4R,5S,5aR,7R,7aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1a,1b,4,5-tetramethyl-hexahydro-2H-naphtho[1,2-b]oxiren-7-ol |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1O[C@@]21C |
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InChI Identifier | InChI=1S/C20H36O3/c1-13(8-11-21)6-9-18(3)14(2)7-10-19(4)16(18)12-15(22)17-20(19,5)23-17/h13-17,21-22H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18-,19+,20+/m0/s1 |
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InChI Key | LEVLAJDFMXXDME-TYDNUPFQSA-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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Oxepane
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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