| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 23:31:53 UTC |
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| Updated at | 2022-09-02 23:31:53 UTC |
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| NP-MRD ID | NP0164611 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1,6,13,17,23,27-hexahydroxy-1,6,12,17,23,28-hexaazacyclotritriaconta-12,27-diene-2,5,16,24-tetrone |
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| Description | 1,6,13,17,23,27-Hexahydroxy-1,6,12,17,23,28-hexaazacyclotritriaconta-12,27-diene-2,5,16,24-tetrone belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on 1,6,13,17,23,27-hexahydroxy-1,6,12,17,23,28-hexaazacyclotritriaconta-12,27-diene-2,5,16,24-tetrone. |
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| Structure | ON1CCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)N(O)CCCCCN=C(O)CCC1=O InChI=1S/C27H48N6O10/c34-22-10-12-24(36)30(40)20-8-3-9-21-31(41)25(37)13-11-23(35)29-17-5-2-7-19-33(43)27(39)15-14-26(38)32(42)18-6-1-4-16-28-22/h40-43H,1-21H2,(H,28,34)(H,29,35) |
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| Synonyms | Not Available |
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| Chemical Formula | C27H48N6O10 |
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| Average Mass | 616.7130 Da |
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| Monoisotopic Mass | 616.34319 Da |
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| IUPAC Name | 1,6,13,17,23,27-hexahydroxy-1,6,12,17,23,28-hexaazacyclotritriaconta-12,27-diene-2,5,16,24-tetrone |
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| Traditional Name | 1,6,13,17,23,27-hexahydroxy-1,6,12,17,23,28-hexaazacyclotritriaconta-12,27-diene-2,5,16,24-tetrone |
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| CAS Registry Number | Not Available |
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| SMILES | ON1CCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)N(O)CCCCCN=C(O)CCC1=O |
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| InChI Identifier | InChI=1S/C27H48N6O10/c34-22-10-12-24(36)30(40)20-8-3-9-21-31(41)25(37)13-11-23(35)29-17-5-2-7-19-33(43)27(39)15-14-26(38)32(42)18-6-1-4-16-28-22/h40-43H,1-21H2,(H,28,34)(H,29,35) |
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| InChI Key | UCBHMFIJVVNNSB-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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Macrolactams |
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| Sub Class | Not Available |
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| Direct Parent | Macrolactams |
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| Alternative Parents | |
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| Substituents | - Macrolactam
- Secondary carboxylic acid amide
- Lactam
- Hydroxamic acid
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic 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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