Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 10:11:19 UTC |
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Updated at | 2022-09-12 10:11:20 UTC |
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NP-MRD ID | NP0327527 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-amino-n-[(2r,5r,8s,13s,16r,17s)-5-[(2r)-butan-2-yl]-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxybenzenecarboximidic acid |
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Description | 3-Amino-N-[(2R,5R,8S,13S,16R,17S)-5-[(2R)-butan-2-yl]-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxybenzene-1-carboximidic 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 3-amino-N-[(2R,5R,8S,13S,16R,17S)-5-[(2R)-butan-2-yl]-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxybenzene-1-carboximidic acid. |
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Structure | CC[C@@H](C)[C@H]1OC(=O)[C@@H](C)OC(=O)[C@@H](N=C(O)C2=CC=CC(N)=C2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)N=C1O InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19-,20-,21-,24+,25+,26+,28-/m1/s1 |
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Synonyms | Value | Source |
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3-Amino-N-[(2R,5R,8S,13S,16R,17S)-5-[(2R)-butan-2-yl]-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxybenzene-1-carboximidate | Generator |
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Chemical Formula | C36H53N3O12 |
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Average Mass | 719.8290 Da |
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Monoisotopic Mass | 719.36292 Da |
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IUPAC Name | 3-amino-N-[(2R,5R,8S,13S,16R,17S)-5-[(2R)-butan-2-yl]-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxybenzene-1-carboximidic acid |
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Traditional Name | 3-amino-N-[(2R,5R,8S,13S,16R,17S)-5-[(2R)-butan-2-yl]-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxybenzenecarboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)[C@H]1OC(=O)[C@@H](C)OC(=O)[C@@H](N=C(O)C2=CC=CC(N)=C2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)N=C1O |
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InChI Identifier | InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19-,20-,21-,24+,25+,26+,28-/m1/s1 |
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InChI Key | NHGPGFIEZTYBBN-RGLQLGHHSA-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
- Tetracarboxylic acid or derivatives
- N-acyl-alpha amino acid or derivatives
- Macrolactam
- Alpha-amino acid ester
- Alpha-amino acid or derivatives
- O-aminophenol
- Aniline or substituted anilines
- Aminophenol
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Cyclic carboximidic acid
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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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