Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 05:54:49 UTC |
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Updated at | 2022-09-03 05:54:50 UTC |
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NP-MRD ID | NP0169874 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-(acetyloxy)-4-(butanoyloxy)-5,9-dimethyl-8-oxo-11-(prop-1-en-2-yl)-2-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-14-yl pyridine-3-carboxylate |
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Description | 7-(Acetyloxy)-4-(butanoyloxy)-5,9-dimethyl-8-oxo-11-(prop-1-en-2-yl)-2-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]Hexadec-12-en-14-yl pyridine-3-carboxylate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 7-(acetyloxy)-4-(butanoyloxy)-5,9-dimethyl-8-oxo-11-(prop-1-en-2-yl)-2-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-14-yl pyridine-3-carboxylate is found in Euphorbia myrsinites. 7-(Acetyloxy)-4-(butanoyloxy)-5,9-dimethyl-8-oxo-11-(prop-1-en-2-yl)-2-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]Hexadec-12-en-14-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa). |
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Structure | CCCC(=O)OC1C(C)CC2(OC(C)=O)C1C(OC(=O)CC)C13COC(C)(C1C(C=CC3OC(=O)C1=CC=CN=C1)C(C)=C)C2=O InChI=1S/C35H43NO10/c1-8-11-26(39)44-28-20(5)16-35(46-21(6)37)27(28)30(45-25(38)9-2)34-18-42-33(7,32(35)41)29(34)23(19(3)4)13-14-24(34)43-31(40)22-12-10-15-36-17-22/h10,12-15,17,20,23-24,27-30H,3,8-9,11,16,18H2,1-2,4-7H3 |
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Synonyms | Value | Source |
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7-(Acetyloxy)-4-(butanoyloxy)-5,9-dimethyl-8-oxo-11-(prop-1-en-2-yl)-2-(propanoyloxy)-16-oxatetracyclo[7.5.2.0,.0,]hexadec-12-en-14-yl pyridine-3-carboxylic acid | Generator | 7-(Acetyloxy)-4-(butanoyloxy)-5,9-dimethyl-8-oxo-11-(prop-1-en-2-yl)-2-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-14-yl pyridine-3-carboxylic acid | Generator |
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Chemical Formula | C35H43NO10 |
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Average Mass | 637.7260 Da |
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Monoisotopic Mass | 637.28870 Da |
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IUPAC Name | 7-(acetyloxy)-4-(butanoyloxy)-5,9-dimethyl-8-oxo-11-(prop-1-en-2-yl)-2-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-14-yl pyridine-3-carboxylate |
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Traditional Name | 7-(acetyloxy)-4-(butanoyloxy)-5,9-dimethyl-8-oxo-11-(prop-1-en-2-yl)-2-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-14-yl pyridine-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)OC1C(C)CC2(OC(C)=O)C1C(OC(=O)CC)C13COC(C)(C1C(C=CC3OC(=O)C1=CC=CN=C1)C(C)=C)C2=O |
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InChI Identifier | InChI=1S/C35H43NO10/c1-8-11-26(39)44-28-20(5)16-35(46-21(6)37)27(28)30(45-25(38)9-2)34-18-42-33(7,32(35)41)29(34)23(19(3)4)13-14-24(34)43-31(40)22-12-10-15-36-17-22/h10,12-15,17,20,23-24,27-30H,3,8-9,11,16,18H2,1-2,4-7H3 |
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InChI Key | IIMSBQLKYAMJHZ-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
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Fatty acid ester
- Alpha-acyloxy ketone
- Pyridine
- Fatty acyl
- Heteroaromatic compound
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Oxacycle
- Ether
- Dialkyl ether
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic nitrogen 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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