| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:30:51 UTC |
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| Updated at | 2022-09-12 14:30:51 UTC |
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| NP-MRD ID | NP0329787 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl 12-(acetyloxy)-16-(furan-3-yl)-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0¹,¹⁵.0³,¹¹.0⁴,⁸]nonadecane-7-carboxylate |
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| Description | Methyl 12-(acetyloxy)-16-(furan-3-yl)-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0¹,¹⁵.0³,¹¹.0⁴,⁸]Nonadecane-7-carboxylate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. methyl 12-(acetyloxy)-16-(furan-3-yl)-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0¹,¹⁵.0³,¹¹.0⁴,⁸]nonadecane-7-carboxylate is found in Heynea trijuga. Methyl 12-(acetyloxy)-16-(furan-3-yl)-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0¹,¹⁵.0³,¹¹.0⁴,⁸]Nonadecane-7-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC(=O)C1OC(=O)C2(C)C3OC45CC(=O)OC(C6=COC=C6)C4(C)CCC5(OC(C)=O)C3C(=O)C(C)(C)C12 InChI=1S/C28H32O11/c1-13(29)38-27-9-8-25(4)20(14-7-10-35-12-14)36-15(30)11-28(25,27)39-21-16(27)19(31)24(2,3)18-17(22(32)34-6)37-23(33)26(18,21)5/h7,10,12,16-18,20-21H,8-9,11H2,1-6H3 |
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| Synonyms | | Value | Source |
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| Methyl 12-(acetyloxy)-16-(furan-3-yl)-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0,.0,.0,]nonadecane-7-carboxylic acid | Generator | | Methyl 12-(acetyloxy)-16-(furan-3-yl)-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0¹,¹⁵.0³,¹¹.0⁴,⁸]nonadecane-7-carboxylic acid | Generator |
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| Chemical Formula | C28H32O11 |
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| Average Mass | 544.5530 Da |
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| Monoisotopic Mass | 544.19446 Da |
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| IUPAC Name | methyl 12-(acetyloxy)-16-(furan-3-yl)-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0¹,¹⁵.0³,¹¹.0⁴,⁸]nonadecane-7-carboxylate |
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| Traditional Name | methyl 12-(acetyloxy)-16-(furan-3-yl)-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0¹,¹⁵.0³,¹¹.0⁴,⁸]nonadecane-7-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C1OC(=O)C2(C)C3OC45CC(=O)OC(C6=COC=C6)C4(C)CCC5(OC(C)=O)C3C(=O)C(C)(C)C12 |
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| InChI Identifier | InChI=1S/C28H32O11/c1-13(29)38-27-9-8-25(4)20(14-7-10-35-12-14)36-15(30)11-28(25,27)39-21-16(27)19(31)24(2,3)18-17(22(32)34-6)37-23(33)26(18,21)5/h7,10,12,16-18,20-21H,8-9,11H2,1-6H3 |
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| InChI Key | KCUDJAHQSKFKLX-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tetracarboxylic acids and derivatives |
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| Direct Parent | Tetracarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tetracarboxylic acid or derivatives
- Delta valerolactone
- Delta_valerolactone
- Gamma butyrolactone
- Oxane
- Furan
- Heteroaromatic compound
- Methyl ester
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Lactone
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- 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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