Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 08:53:20 UTC |
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Updated at | 2022-09-07 08:53:20 UTC |
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NP-MRD ID | NP0247157 |
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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-21-[2-(c-hydroxycarbonimidoyl)ethyl]-12-isopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid |
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Description | 2-[3-(Butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-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. 2-[3-(Butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid is a weakly acidic compound (based on its pKa). |
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Structure | CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CC(CCCCCCCC(C)C)OC1=O)C(C)C InChI=1S/C51H90N8O12/c1-13-33(12)44-51(70)71-34(20-18-16-14-15-17-19-28(2)3)26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-29(4)5)46(65)55-37(24-30(6)7)48(67)58-43(32(10)11)50(69)57-39(27-42(62)63)47(66)56-38(25-31(8)9)49(68)59-44/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63) |
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Synonyms | Value | Source |
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2-[3-(Butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetate | Generator |
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Chemical Formula | C51H90N8O12 |
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Average Mass | 1007.3250 Da |
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Monoisotopic Mass | 1006.66782 Da |
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IUPAC Name | 2-[3-(butan-2-yl)-21-(2-carbamoylethyl)-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid |
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Traditional Name | [21-(2-carbamoylethyl)-12-isopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CC(CCCCCCCC(C)C)OC1=O)C(C)C |
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InChI Identifier | InChI=1S/C51H90N8O12/c1-13-33(12)44-51(70)71-34(20-18-16-14-15-17-19-28(2)3)26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-29(4)5)46(65)55-37(24-30(6)7)48(67)58-43(32(10)11)50(69)57-39(27-42(62)63)47(66)56-38(25-31(8)9)49(68)59-44/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63) |
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InChI Key | QUNMLIOYBVMWBN-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
- Fatty amide
- Fatty acyl
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Secondary carboxylic acid amide
- Primary carboxylic acid amide
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organopnictogen 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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