Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:23:20 UTC |
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Updated at | 2022-09-11 03:23:20 UTC |
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NP-MRD ID | NP0309074 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (4ar,5s,6r,8ar)-5-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
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Description | Methyl (4aR,5S,6R,8aR)-5-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review very few articles have been published on methyl (4aR,5S,6R,8aR)-5-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate. |
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Structure | CC[C@@H](C)C(=O)O[C@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC=C2C(=O)OC)C1=COC=C1 InChI=1S/C26H38O5/c1-7-17(2)23(27)31-21(19-12-14-30-16-19)15-26(5)18(3)11-13-25(4)20(24(28)29-6)9-8-10-22(25)26/h9,12,14,16-18,21-22H,7-8,10-11,13,15H2,1-6H3/t17-,18-,21-,22+,25+,26+/m1/s1 |
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Synonyms | Value | Source |
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Methyl (4ar,5S,6R,8ar)-5-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | Generator |
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Chemical Formula | C26H38O5 |
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Average Mass | 430.5850 Da |
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Monoisotopic Mass | 430.27192 Da |
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IUPAC Name | methyl (4aR,5S,6R,8aR)-5-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
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Traditional Name | methyl (4aR,5S,6R,8aR)-5-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)O[C@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC=C2C(=O)OC)C1=COC=C1 |
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InChI Identifier | InChI=1S/C26H38O5/c1-7-17(2)23(27)31-21(19-12-14-30-16-19)15-26(5)18(3)11-13-25(4)20(24(28)29-6)9-8-10-22(25)26/h9,12,14,16-18,21-22H,7-8,10-11,13,15H2,1-6H3/t17-,18-,21-,22+,25+,26+/m1/s1 |
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InChI Key | IPKOQYBFWVEKCT-FEHXLYNISA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Furan
- Heteroaromatic compound
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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