Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 07:47:25 UTC |
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Updated at | 2022-09-09 07:47:25 UTC |
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NP-MRD ID | NP0281442 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4,10-dihydroxy-15-(3-isopropyl-4-oxocyclopent-2-en-1-yl)-2,7,11,16-tetramethyl-5-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-ene-7-carboxylate |
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Description | Methyl 4,10-dihydroxy-2,7,11,16-tetramethyl-15-[4-oxo-3-(propan-2-yl)cyclopent-2-en-1-yl]-5-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadec-12-ene-7-carboxylate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. methyl 4,10-dihydroxy-15-(3-isopropyl-4-oxocyclopent-2-en-1-yl)-2,7,11,16-tetramethyl-5-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-ene-7-carboxylate is found in Dysoxylum acutangulum. Methyl 4,10-dihydroxy-2,7,11,16-tetramethyl-15-[4-oxo-3-(propan-2-yl)cyclopent-2-en-1-yl]-5-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadec-12-ene-7-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1(C)COC(O)CC2(C)C3CCC4(C)C(CC=C4C3(C)C(O)CC12)C1CC(=O)C(=C1)C(C)C InChI=1S/C31H46O6/c1-17(2)19-12-18(13-21(19)32)20-8-9-22-28(20,3)11-10-23-29(4)15-26(34)37-16-30(5,27(35)36-7)24(29)14-25(33)31(22,23)6/h9,12,17-18,20,23-26,33-34H,8,10-11,13-16H2,1-7H3 |
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Synonyms | Value | Source |
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Methyl 4,10-dihydroxy-2,7,11,16-tetramethyl-15-[4-oxo-3-(propan-2-yl)cyclopent-2-en-1-yl]-5-oxatetracyclo[9.7.0.0,.0,]octadec-12-ene-7-carboxylic acid | Generator | Methyl 4,10-dihydroxy-2,7,11,16-tetramethyl-15-[4-oxo-3-(propan-2-yl)cyclopent-2-en-1-yl]-5-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-ene-7-carboxylic acid | Generator |
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Chemical Formula | C31H46O6 |
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Average Mass | 514.7030 Da |
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Monoisotopic Mass | 514.32944 Da |
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IUPAC Name | methyl 4,10-dihydroxy-2,7,11,16-tetramethyl-15-[4-oxo-3-(propan-2-yl)cyclopent-2-en-1-yl]-5-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-ene-7-carboxylate |
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Traditional Name | methyl 4,10-dihydroxy-15-(3-isopropyl-4-oxocyclopent-2-en-1-yl)-2,7,11,16-tetramethyl-5-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-ene-7-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(C)COC(O)CC2(C)C3CCC4(C)C(CC=C4C3(C)C(O)CC12)C1CC(=O)C(=C1)C(C)C |
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InChI Identifier | InChI=1S/C31H46O6/c1-17(2)19-12-18(13-21(19)32)20-8-9-22-28(20,3)11-10-23-29(4)15-26(34)37-16-30(5,27(35)36-7)24(29)14-25(33)31(22,23)6/h9,12,17-18,20,23-26,33-34H,8,10-11,13-16H2,1-7H3 |
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InChI Key | IDMWOHXJYNRHRH-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 | |
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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
- Oxepane
- Cyclic alcohol
- Methyl ester
- Cyclic ketone
- Secondary alcohol
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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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