Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:10:26 UTC |
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Updated at | 2022-09-09 22:10:26 UTC |
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NP-MRD ID | NP0291176 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2-hydroxy-3-(phosphonooxy)propanimidic acid |
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Description | N-[2,15-dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(phosphonooxy)propanimidic 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 N-[2,15-dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(phosphonooxy)propanimidic acid. |
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Structure | CCC(C)C1N=C(O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(N=C(O)C(CC3=CC=CC=C3)N=C(O)C(N=C(O)C(O)COP(O)(O)=O)C(C)OC1=O)C2=O InChI=1S/C46H59N6O15P/c1-5-26(2)38-46(62)67-27(3)39(50-42(58)36(54)25-66-68(63,64)65)43(59)48-33(22-28-12-8-6-9-13-28)40(56)47-32-20-21-37(55)52(44(32)60)35(24-29-14-10-7-11-15-29)45(61)51(4)34(41(57)49-38)23-30-16-18-31(53)19-17-30/h6-19,26-27,32-39,53-55H,5,20-25H2,1-4H3,(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H2,63,64,65) |
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Synonyms | Value | Source |
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N-[2,15-Dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(phosphonooxy)propanimidate | Generator |
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Chemical Formula | C46H59N6O15P |
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Average Mass | 966.9790 Da |
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Monoisotopic Mass | 966.37760 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1N=C(O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(N=C(O)C(CC3=CC=CC=C3)N=C(O)C(N=C(O)C(O)COP(O)(O)=O)C(C)OC1=O)C2=O |
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InChI Identifier | InChI=1S/C46H59N6O15P/c1-5-26(2)38-46(62)67-27(3)39(50-42(58)36(54)25-66-68(63,64)65)43(59)48-33(22-28-12-8-6-9-13-28)40(56)47-32-20-21-37(55)52(44(32)60)35(24-29-14-10-7-11-15-29)45(61)51(4)34(41(57)49-38)23-30-16-18-31(53)19-17-30/h6-19,26-27,32-39,53-55H,5,20-25H2,1-4H3,(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H2,63,64,65) |
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InChI Key | VKNCABOVUGTPKC-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
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Delta-lactam
- Phenol
- Piperidinone
- Monoalkyl phosphate
- Alkyl phosphate
- Monosaccharide
- Monocyclic benzene moiety
- Organic phosphoric acid derivative
- Piperidine
- Phosphoric acid ester
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxylic acid ester
- Lactam
- Lactone
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Alkanolamine
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Alcohol
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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