Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:49:48 UTC |
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Updated at | 2022-09-10 04:49:48 UTC |
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NP-MRD ID | NP0295692 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,6s,9s,16r,21as)-1,4,10-trihydroxy-6-isopropyl-8,9-dimethyl-16-(prop-2-en-1-yl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-7,14,17-trione |
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Description | (3S,6S,9S,16R,21aS)-3-(butan-2-yl)-1,4,10-trihydroxy-8,9-dimethyl-16-(prop-2-en-1-yl)-6-(propan-2-yl)-3H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-7,14,17-trione 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 (3S,6S,9S,16R,21aS)-3-(butan-2-yl)-1,4,10-trihydroxy-8,9-dimethyl-16-(prop-2-en-1-yl)-6-(propan-2-yl)-3H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-7,14,17-trione. |
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Structure | CCC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC=C)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@@H](N=C1O)C(C)C InChI=1S/C28H45N5O7/c1-8-11-20-27(38)33-15-10-12-19(33)25(36)31-23(17(5)9-2)26(37)30-22(16(3)4)28(39)32(7)18(6)24(35)29-14-13-21(34)40-20/h8,16-20,22-23H,1,9-15H2,2-7H3,(H,29,35)(H,30,37)(H,31,36)/t17?,18-,19-,20+,22-,23-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H45N5O7 |
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Average Mass | 563.6960 Da |
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Monoisotopic Mass | 563.33190 Da |
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IUPAC Name | (3S,6S,9S,16R,21aS)-3-(butan-2-yl)-1,4,10-trihydroxy-8,9-dimethyl-16-(prop-2-en-1-yl)-6-(propan-2-yl)-3H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-7,14,17-trione |
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Traditional Name | (3S,6S,9S,16R,21aS)-1,4,10-trihydroxy-6-isopropyl-8,9-dimethyl-16-(prop-2-en-1-yl)-3-(sec-butyl)-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-7,14,17-trione |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC=C)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@@H](N=C1O)C(C)C |
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InChI Identifier | InChI=1S/C28H45N5O7/c1-8-11-20-27(38)33-15-10-12-19(33)25(36)31-23(17(5)9-2)26(37)30-22(16(3)4)28(39)32(7)18(6)24(35)29-14-13-21(34)40-20/h8,16-20,22-23H,1,9-15H2,2-7H3,(H,29,35)(H,30,37)(H,31,36)/t17?,18-,19-,20+,22-,23-/m0/s1 |
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InChI Key | BNDTXDIWZPIRNI-VYWCNRFJSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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
- Pyrrolidine
- 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 heteropolycyclic compound
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Molecular Framework | Aliphatic 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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