Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 15:44:56 UTC |
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Updated at | 2022-09-05 15:44:56 UTC |
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NP-MRD ID | NP0215955 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid |
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Description | 2-[5,8,11,14,17,20,23-Heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid 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 2-[5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid. |
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Structure | CCCCCCCCCCCCC(C)(O)C1CC(O)=NC(CO)C(O)=NC(C)C(O)=NC(CC(O)=O)C(O)=NC(C)C(O)=NC(CO)C(O)=NC(CO)C(O)=NC(C(C)O)C(=O)O1 InChI=1S/C40H69N7O16/c1-6-7-8-9-10-11-12-13-14-15-16-40(5,62)29-18-30(52)43-26(19-48)36(58)42-22(2)33(55)44-25(17-31(53)54)35(57)41-23(3)34(56)45-27(20-49)37(59)46-28(21-50)38(60)47-32(24(4)51)39(61)63-29/h22-29,32,48-51,62H,6-21H2,1-5H3,(H,41,57)(H,42,58)(H,43,52)(H,44,55)(H,45,56)(H,46,59)(H,47,60)(H,53,54) |
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Synonyms | Value | Source |
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2-[5,8,11,14,17,20,23-Heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetate | Generator |
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Chemical Formula | C40H69N7O16 |
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Average Mass | 904.0250 Da |
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Monoisotopic Mass | 903.48008 Da |
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IUPAC Name | 2-[5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid |
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Traditional Name | [5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCC(C)(O)C1CC(O)=NC(CO)C(O)=NC(C)C(O)=NC(CC(O)=O)C(O)=NC(C)C(O)=NC(CO)C(O)=NC(CO)C(O)=NC(C(C)O)C(=O)O1 |
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InChI Identifier | InChI=1S/C40H69N7O16/c1-6-7-8-9-10-11-12-13-14-15-16-40(5,62)29-18-30(52)43-26(19-48)36(58)42-22(2)33(55)44-25(17-31(53)54)35(57)41-23(3)34(56)45-27(20-49)37(59)46-28(21-50)38(60)47-32(24(4)51)39(61)63-29/h22-29,32,48-51,62H,6-21H2,1-5H3,(H,41,57)(H,42,58)(H,43,52)(H,44,55)(H,45,56)(H,46,59)(H,47,60)(H,53,54) |
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InChI Key | WKSAMKWFSYJCOB-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
- Alpha-amino acid or derivatives
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Secondary alcohol
- Secondary carboxylic acid amide
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Primary alcohol
- Carbonyl group
- Alcohol
- 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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