Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:07:55 UTC |
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Updated at | 2022-09-04 00:07:56 UTC |
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NP-MRD ID | NP0184888 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 13-(hexan-2-yl)-5,8,11-trihydroxy-3,9-diisopropyl-6-methyl-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one |
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Description | 13-(Hexan-2-yl)-5,8,11-trihydroxy-6-methyl-3,9-bis(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 13-(hexan-2-yl)-5,8,11-trihydroxy-6-methyl-3,9-bis(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one. |
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Structure | CCCCC(C)C1CC(O)=NC(C(C)C)C(O)=NC(C)C(O)=NC(C(C)C)C(=O)O1 InChI=1S/C22H39N3O5/c1-8-9-10-14(6)16-11-17(26)24-18(12(2)3)21(28)23-15(7)20(27)25-19(13(4)5)22(29)30-16/h12-16,18-19H,8-11H2,1-7H3,(H,23,28)(H,24,26)(H,25,27) |
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Synonyms | Not Available |
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Chemical Formula | C22H39N3O5 |
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Average Mass | 425.5700 Da |
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Monoisotopic Mass | 425.28897 Da |
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IUPAC Name | 13-(hexan-2-yl)-5,8,11-trihydroxy-6-methyl-3,9-bis(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one |
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Traditional Name | 13-(hexan-2-yl)-5,8,11-trihydroxy-3,9-diisopropyl-6-methyl-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCC(C)C1CC(O)=NC(C(C)C)C(O)=NC(C)C(O)=NC(C(C)C)C(=O)O1 |
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InChI Identifier | InChI=1S/C22H39N3O5/c1-8-9-10-14(6)16-11-17(26)24-18(12(2)3)21(28)23-15(7)20(27)25-19(13(4)5)22(29)30-16/h12-16,18-19H,8-11H2,1-7H3,(H,23,28)(H,24,26)(H,25,27) |
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InChI Key | YVEIVEAWQYFHFP-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Peptidomimetics |
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Sub Class | Depsipeptides |
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Direct Parent | Cyclic depsipeptides |
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Alternative Parents | |
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Substituents | - Cyclic depsipeptide
- Macrolide lactam
- Alpha-amino acid ester
- Macrolactam
- Macrolide
- Alpha-amino acid or derivatives
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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