| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 17:10:08 UTC |
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| Updated at | 2022-09-09 17:10:08 UTC |
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| NP-MRD ID | NP0287785 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6,15-dihydroxy-11-isopropyl-4,5,10,13,14-pentamethyl-2-(prop-2-en-1-yl)-8-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-6,15-diene-3,9,12,19-tetrone |
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| Description | 8-(Butan-2-yl)-6,15-dihydroxy-4,5,10,13,14-pentamethyl-2-(prop-2-en-1-yl)-11-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-6,15-diene-3,9,12,19-tetrone 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 8-(butan-2-yl)-6,15-dihydroxy-4,5,10,13,14-pentamethyl-2-(prop-2-en-1-yl)-11-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-6,15-diene-3,9,12,19-tetrone. |
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| Structure | CCC(C)C1N=C(O)C(C)N(C)C(=O)C(CC=C)OC(=O)CCN=C(O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O InChI=1S/C28H47N5O7/c1-11-13-20-26(37)31(8)19(7)25(36)30-22(17(5)12-2)27(38)33(10)23(16(3)4)28(39)32(9)18(6)24(35)29-15-14-21(34)40-20/h11,16-20,22-23H,1,12-15H2,2-10H3,(H,29,35)(H,30,36) |
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| Synonyms | Not Available |
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| Chemical Formula | C28H47N5O7 |
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| Average Mass | 565.7120 Da |
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| Monoisotopic Mass | 565.34755 Da |
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| IUPAC Name | 8-(butan-2-yl)-6,15-dihydroxy-4,5,10,13,14-pentamethyl-2-(prop-2-en-1-yl)-11-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-6,15-diene-3,9,12,19-tetrone |
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| Traditional Name | 6,15-dihydroxy-11-isopropyl-4,5,10,13,14-pentamethyl-2-(prop-2-en-1-yl)-8-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-6,15-diene-3,9,12,19-tetrone |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)C1N=C(O)C(C)N(C)C(=O)C(CC=C)OC(=O)CCN=C(O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O |
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| InChI Identifier | InChI=1S/C28H47N5O7/c1-11-13-20-26(37)31(8)19(7)25(36)30-22(17(5)12-2)27(38)33(10)23(16(3)4)28(39)32(9)18(6)24(35)29-15-14-21(34)40-20/h11,16-20,22-23H,1,12-15H2,2-10H3,(H,29,35)(H,30,36) |
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| InChI Key | GXMZNNUZVSHOOK-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
- Macrolactam
- Macrolide
- Alpha-amino acid or derivatives
- Tertiary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen 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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