Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 11:12:11 UTC |
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Updated at | 2022-09-05 11:12:11 UTC |
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NP-MRD ID | NP0212510 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2,6,6,14,19-pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.0²,¹².0⁵,¹⁰.0¹⁷,²¹]henicosa-4,10-dien-11-yl}methyl 3-methylbutanoate |
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Description | {2,6,6,14,19-Pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.0²,¹².0⁵,¹⁰.0¹⁷,²¹]Henicosa-4,10-dien-11-yl}methyl 3-methylbutanoate belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. {2,6,6,14,19-pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.0²,¹².0⁵,¹⁰.0¹⁷,²¹]henicosa-4,10-dien-11-yl}methyl 3-methylbutanoate is found in Talaromyces amestolkiae. Based on a literature review very few articles have been published on {2,6,6,14,19-pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.0²,¹².0⁵,¹⁰.0¹⁷,²¹]Henicosa-4,10-dien-11-yl}methyl 3-methylbutanoate. |
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Structure | CC(C)CC(=O)OCC1=C2CC(=O)OC(C)(C)C2=CC(=O)C2(C)C1CC1(C)C3C(OC1=O)OC(C)C(=O)C23 InChI=1S/C29H36O9/c1-13(2)8-20(31)35-12-16-15-9-21(32)38-27(4,5)17(15)10-19(30)29(7)18(16)11-28(6)23-22(29)24(33)14(3)36-25(23)37-26(28)34/h10,13-14,18,22-23,25H,8-9,11-12H2,1-7H3 |
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Synonyms | Value | Source |
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{2,6,6,14,19-pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.0,.0,.0,]henicosa-4,10-dien-11-yl}methyl 3-methylbutanoic acid | Generator |
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Chemical Formula | C29H36O9 |
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Average Mass | 528.5980 Da |
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Monoisotopic Mass | 528.23593 Da |
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IUPAC Name | {2,6,6,14,19-pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.0^{2,12}.0^{5,10}.0^{17,21}]henicosa-4,10-dien-11-yl}methyl 3-methylbutanoate |
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Traditional Name | {2,6,6,14,19-pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.0^{2,12}.0^{5,10}.0^{17,21}]henicosa-4,10-dien-11-yl}methyl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)OCC1=C2CC(=O)OC(C)(C)C2=CC(=O)C2(C)C1CC1(C)C3C(OC1=O)OC(C)C(=O)C23 |
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InChI Identifier | InChI=1S/C29H36O9/c1-13(2)8-20(31)35-12-16-15-9-21(32)38-27(4,5)17(15)10-19(30)29(7)18(16)11-28(6)23-22(29)24(33)14(3)36-25(23)37-26(28)34/h10,13-14,18,22-23,25H,8-9,11-12H2,1-7H3 |
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InChI Key | XJSNMILPWDUZGX-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furopyrans |
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Sub Class | Not Available |
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Direct Parent | Furopyrans |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Furopyran
- Delta_valerolactone
- Fatty acid ester
- Delta valerolactone
- Fatty acyl
- Pyran
- Oxane
- Gamma butyrolactone
- Tetrahydrofuran
- Furan
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Acetal
- 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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