| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-08 17:59:23 UTC |
|---|
| Updated at | 2022-09-08 17:59:23 UTC |
|---|
| NP-MRD ID | NP0271632 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | methyl 16-(furan-3-yl)-12-hydroxy-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 |
|---|
| Description | Methyl 16-(furan-3-yl)-12-hydroxy-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. methyl 16-(furan-3-yl)-12-hydroxy-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. Based on a literature review very few articles have been published on methyl 16-(furan-3-yl)-12-hydroxy-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. |
|---|
| Structure | COC(=O)C1OC(=O)C2(C)C3OC45CC(=O)OC(C6=COC=C6)C4(C)CCC5(O)C3C(=O)C(C)(C)C12 InChI=1S/C26H30O10/c1-22(2)16-15(20(29)32-5)35-21(30)24(16,4)19-14(17(22)28)25(31)8-7-23(3)18(12-6-9-33-11-12)34-13(27)10-26(23,25)36-19/h6,9,11,14-16,18-19,31H,7-8,10H2,1-5H3 |
|---|
| Synonyms | | Value | Source |
|---|
| Methyl 16-(furan-3-yl)-12-hydroxy-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0,.0,.0,]nonadecane-7-carboxylic acid | Generator |
|
|---|
| Chemical Formula | C26H30O10 |
|---|
| Average Mass | 502.5160 Da |
|---|
| Monoisotopic Mass | 502.18390 Da |
|---|
| IUPAC Name | methyl 16-(furan-3-yl)-12-hydroxy-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0^{1,15}.0^{3,11}.0^{4,8}]nonadecane-7-carboxylate |
|---|
| Traditional Name | methyl 16-(furan-3-yl)-12-hydroxy-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.0^{1,15}.0^{3,11}.0^{4,8}]nonadecane-7-carboxylate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC(=O)C1OC(=O)C2(C)C3OC45CC(=O)OC(C6=COC=C6)C4(C)CCC5(O)C3C(=O)C(C)(C)C12 |
|---|
| InChI Identifier | InChI=1S/C26H30O10/c1-22(2)16-15(20(29)32-5)35-21(30)24(16,4)19-14(17(22)28)25(31)8-7-23(3)18(12-6-9-33-11-12)34-13(27)10-26(23,25)36-19/h6,9,11,14-16,18-19,31H,7-8,10H2,1-5H3 |
|---|
| InChI Key | LYSDCKGRHMZZBO-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Tricarboxylic acids and derivatives |
|---|
| Direct Parent | Tricarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Tricarboxylic acid or derivatives
- Delta valerolactone
- Delta_valerolactone
- Gamma butyrolactone
- Oxane
- Cyclic alcohol
- Furan
- Heteroaromatic compound
- Methyl ester
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Lactone
- Oxacycle
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|