Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:55:55 UTC |
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Updated at | 2022-09-12 15:55:56 UTC |
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NP-MRD ID | NP0330508 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid |
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Description | 15-Carbamimidamido-3-hydroxy-N-{5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}pentadecanimidic 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 15-carbamimidamido-3-hydroxy-N-{5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}pentadecanimidic acid. |
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Structure | CC(C)C1N=C(O)C(N=C(O)CC(O)CCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)N=C(O)C(CC(O)=N)N=C(O)C(N=C(O)C(CCC2=CC=CC=C2)N=C1O)C(C)O InChI=1S/C46H76N10O11/c1-27(2)37-42(63)52-33(23-22-31-19-15-14-16-20-31)40(61)56-38(29(4)57)43(64)53-34(26-35(47)59)41(62)51-28(3)45(66)67-30(5)39(44(65)55-37)54-36(60)25-32(58)21-17-12-10-8-6-7-9-11-13-18-24-50-46(48)49/h14-16,19-20,27-30,32-34,37-39,57-58H,6-13,17-18,21-26H2,1-5H3,(H2,47,59)(H,51,62)(H,52,63)(H,53,64)(H,54,60)(H,55,65)(H,56,61)(H4,48,49,50) |
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Synonyms | Value | Source |
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15-Carbamimidamido-3-hydroxy-N-{5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}pentadecanimidate | Generator |
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Chemical Formula | C46H76N10O11 |
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Average Mass | 945.1730 Da |
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Monoisotopic Mass | 944.56950 Da |
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IUPAC Name | 15-carbamimidamido-3-hydroxy-N-{5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}pentadecanimidic acid |
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Traditional Name | 15-carbamimidamido-3-hydroxy-N-[5,8,11,14,17-pentahydroxy-6-(C-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1N=C(O)C(N=C(O)CC(O)CCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)N=C(O)C(CC(O)=N)N=C(O)C(N=C(O)C(CCC2=CC=CC=C2)N=C1O)C(C)O |
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InChI Identifier | InChI=1S/C46H76N10O11/c1-27(2)37-42(63)52-33(23-22-31-19-15-14-16-20-31)40(61)56-38(29(4)57)43(64)53-34(26-35(47)59)41(62)51-28(3)45(66)67-30(5)39(44(65)55-37)54-36(60)25-32(58)21-17-12-10-8-6-7-9-11-13-18-24-50-46(48)49/h14-16,19-20,27-30,32-34,37-39,57-58H,6-13,17-18,21-26H2,1-5H3,(H2,47,59)(H,51,62)(H,52,63)(H,53,64)(H,54,60)(H,55,65)(H,56,61)(H4,48,49,50) |
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InChI Key | BBRGCPUXOUVUHQ-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
- N-acyl-alpha amino acid or derivatives
- Macrolactam
- Alpha-amino acid ester
- Alpha-amino acid or derivatives
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Fatty amide
- Monocyclic benzene moiety
- Secondary carboxylic acid amide
- Secondary alcohol
- Primary carboxylic acid amide
- Lactone
- Lactam
- Guanidine
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboximidamide
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Carbonyl group
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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