Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 01:18:14 UTC |
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Updated at | 2022-09-03 01:18:15 UTC |
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NP-MRD ID | NP0166021 |
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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]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12,18-tris(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-[3,12,18-Tris(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-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. Based on a literature review very few articles have been published on 2-[3,12,18-tris(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-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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Structure | CCC(C)C1N=C(O)C(CCC(O)=N)N=C(O)CC(CCCCCCCCCC(C)C)OC(=O)C(N=C(O)C(CC(C)C)N=C(O)C(CC(O)=O)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)CC)C(C)CC InChI=1S/C54H96N8O12/c1-13-34(10)45-52(71)58-40(28-33(8)9)50(69)61-46(35(11)14-2)53(72)59-41(30-44(65)66)49(68)57-39(27-32(6)7)51(70)62-47(36(12)15-3)54(73)74-37(24-22-20-18-16-17-19-21-23-31(4)5)29-43(64)56-38(48(67)60-45)25-26-42(55)63/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66) |
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Synonyms | Value | Source |
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2-[3,12,18-Tris(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-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 | C54H96N8O12 |
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Average Mass | 1049.4060 Da |
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Monoisotopic Mass | 1048.71477 Da |
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IUPAC Name | 2-[3,12,18-tris(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-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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Traditional Name | {5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12,18-tris(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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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1N=C(O)C(CCC(O)=N)N=C(O)CC(CCCCCCCCCC(C)C)OC(=O)C(N=C(O)C(CC(C)C)N=C(O)C(CC(O)=O)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)CC)C(C)CC |
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InChI Identifier | InChI=1S/C54H96N8O12/c1-13-34(10)45-52(71)58-40(28-33(8)9)50(69)61-46(35(11)14-2)53(72)59-41(30-44(65)66)49(68)57-39(27-32(6)7)51(70)62-47(36(12)15-3)54(73)74-37(24-22-20-18-16-17-19-21-23-31(4)5)29-43(64)56-38(48(67)60-45)25-26-42(55)63/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66) |
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InChI Key | RXJDVEBMQNNQOS-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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