| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 02:42:39 UTC |
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| Updated at | 2022-09-08 02:42:40 UTC |
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| NP-MRD ID | NP0260518 |
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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-tetrahydroxy-3,12-diisopropyl-9-methyl-16-(2-phenylethenyl)-6-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-2-one |
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| Description | 6-(Butan-2-yl)-5,8,11,14-tetrahydroxy-9-methyl-16-(2-phenylethenyl)-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-2-one 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. 6-(Butan-2-yl)-5,8,11,14-tetrahydroxy-9-methyl-16-(2-phenylethenyl)-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)CC(OC(=O)C(NC1=O)C(C)C)C=CC1=CC=CC=C1)C(C)C InChI=1S/C30H44N4O6/c1-8-19(6)26-29(38)33-25(18(4)5)30(39)40-22(15-14-21-12-10-9-11-13-21)16-23(35)32-24(17(2)3)28(37)31-20(7)27(36)34-26/h9-15,17-20,22,24-26H,8,16H2,1-7H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36) |
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| Synonyms | Not Available |
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| Chemical Formula | C30H44N4O6 |
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| Average Mass | 556.7040 Da |
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| Monoisotopic Mass | 556.32609 Da |
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| IUPAC Name | 6-(butan-2-yl)-9-methyl-16-(2-phenylethenyl)-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone |
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| Traditional Name | 3,12-diisopropyl-9-methyl-16-(2-phenylethenyl)-6-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)CC(OC(=O)C(NC1=O)C(C)C)C=CC1=CC=CC=C1)C(C)C |
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| InChI Identifier | InChI=1S/C30H44N4O6/c1-8-19(6)26-29(38)33-25(18(4)5)30(39)40-22(15-14-21-12-10-9-11-13-21)16-23(35)32-24(17(2)3)28(37)31-20(7)27(36)34-26/h9-15,17-20,22,24-26H,8,16H2,1-7H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36) |
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| InChI Key | SMWGFJCKWZCJNQ-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
- Alpha-amino acid ester
- Macrolactam
- Macrolide
- Alpha-amino acid or derivatives
- Styrene
- Monocyclic benzene moiety
- Benzenoid
- Cyclic carboximidic acid
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Polyol
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- 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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