Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:08:01 UTC |
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Updated at | 2022-09-09 22:08:01 UTC |
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NP-MRD ID | NP0291149 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2r)-2-methylbutanoyl]oxy}-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate |
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Description | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2R)-2-methylbutanoyl]oxy}-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-1-yl]methyl pyridine-3-carboxylate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2r)-2-methylbutanoyl]oxy}-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate is found in Euphorbia macroclada. Based on a literature review very few articles have been published on [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2R)-2-methylbutanoyl]oxy}-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-1-yl]methyl pyridine-3-carboxylate. |
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Structure | CCCC(=O)O[C@H]1[C@@H](C)C[C@@]2(O)[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@]1(COC(=O)C3=CC=CN=C3)[C@@H](C[C@H]3[C@@H]([C@H]1[C@](C)(OC(C)=O)C2=O)C3(C)C)OC(C)=O InChI=1S/C39H53NO12/c1-10-13-27(43)50-30-21(4)17-39(47)29(30)32(51-33(44)20(3)11-2)38(19-48-34(45)24-14-12-15-40-18-24)26(49-22(5)41)16-25-28(36(25,7)8)31(38)37(9,35(39)46)52-23(6)42/h12,14-15,18,20-21,25-26,28-32,47H,10-11,13,16-17,19H2,1-9H3/t20-,21+,25+,26-,28+,29-,30+,31+,32-,37+,38-,39-/m1/s1 |
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Synonyms | Value | Source |
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[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-Bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-{[(2R)-2-methylbutanoyl]oxy}-8-oxotetracyclo[8.5.0.0,.0,]pentadecan-1-yl]methyl pyridine-3-carboxylic acid | Generator |
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Chemical Formula | C39H53NO12 |
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Average Mass | 727.8480 Da |
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Monoisotopic Mass | 727.35678 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)O[C@H]1[C@@H](C)C[C@@]2(O)[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@]1(COC(=O)C3=CC=CN=C3)[C@@H](C[C@H]3[C@@H]([C@H]1[C@](C)(OC(C)=O)C2=O)C3(C)C)OC(C)=O |
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InChI Identifier | InChI=1S/C39H53NO12/c1-10-13-27(43)50-30-21(4)17-39(47)29(30)32(51-33(44)20(3)11-2)38(19-48-34(45)24-14-12-15-40-18-24)26(49-22(5)41)16-25-28(36(25,7)8)31(38)37(9,35(39)46)52-23(6)42/h12,14-15,18,20-21,25-26,28-32,47H,10-11,13,16-17,19H2,1-9H3/t20-,21+,25+,26-,28+,29-,30+,31+,32-,37+,38-,39-/m1/s1 |
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InChI Key | IBCVSUKTXKBAIO-KABAUQANSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five 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 | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Aromatic monoterpenoid
- Carane monoterpenoid
- Monoterpenoid
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Fatty acid ester
- Alpha-acyloxy ketone
- Pyridine
- Fatty acyl
- Tertiary alcohol
- Heteroaromatic compound
- Cyclic alcohol
- Carboxylic acid ester
- Ketone
- Organoheterocyclic compound
- Azacycle
- Alcohol
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- 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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