| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 21:34:41 UTC |
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| Updated at | 2022-09-02 21:34:41 UTC |
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| NP-MRD ID | NP0163042 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5-hydroxy-3,9-diisopropyl-6,7-dimethyl-13,17-diphenyl-1,10,14-trioxa-4,7-diazacycloheptadec-4-ene-2,8,11,15-tetrone |
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| Description | 5-Hydroxy-6,7-dimethyl-13,17-diphenyl-3,9-bis(propan-2-yl)-1,10,14-trioxa-4,7-diazacycloheptadec-4-ene-2,8,11,15-tetrone 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. 5-hydroxy-3,9-diisopropyl-6,7-dimethyl-13,17-diphenyl-1,10,14-trioxa-4,7-diazacycloheptadec-4-ene-2,8,11,15-tetrone is found in Pseudopithomyces chartarum. 5-Hydroxy-6,7-dimethyl-13,17-diphenyl-3,9-bis(propan-2-yl)-1,10,14-trioxa-4,7-diazacycloheptadec-4-ene-2,8,11,15-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)C1NC(=O)C(C)N(C)C(=O)C(OC(=O)CC(OC(=O)CC(OC1=O)C1=CC=CC=C1)C1=CC=CC=C1)C(C)C InChI=1S/C32H40N2O8/c1-19(2)28-32(39)41-25(23-15-11-8-12-16-23)18-26(35)40-24(22-13-9-7-10-14-22)17-27(36)42-29(20(3)4)31(38)34(6)21(5)30(37)33-28/h7-16,19-21,24-25,28-29H,17-18H2,1-6H3,(H,33,37) |
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| Synonyms | Not Available |
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| Chemical Formula | C32H40N2O8 |
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| Average Mass | 580.6780 Da |
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| Monoisotopic Mass | 580.27847 Da |
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| IUPAC Name | 6,7-dimethyl-13,17-diphenyl-3,9-bis(propan-2-yl)-1,10,14-trioxa-4,7-diazacycloheptadecane-2,5,8,11,15-pentone |
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| Traditional Name | 3,9-diisopropyl-6,7-dimethyl-13,17-diphenyl-1,10,14-trioxa-4,7-diazacycloheptadecane-2,5,8,11,15-pentone |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C1NC(=O)C(C)N(C)C(=O)C(OC(=O)CC(OC(=O)CC(OC1=O)C1=CC=CC=C1)C1=CC=CC=C1)C(C)C |
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| InChI Identifier | InChI=1S/C32H40N2O8/c1-19(2)28-32(39)41-25(23-15-11-8-12-16-23)18-26(35)40-24(22-13-9-7-10-14-22)17-27(36)42-29(20(3)4)31(38)34(6)21(5)30(37)33-28/h7-16,19-21,24-25,28-29H,17-18H2,1-6H3,(H,33,37) |
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| InChI Key | VYSFEEFWAPWAII-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 | |
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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
- Macrolide
- Alpha-amino acid or derivatives
- Tricarboxylic acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- 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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