| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 23:43:59 UTC |
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| Updated at | 2022-09-08 23:43:59 UTC |
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| NP-MRD ID | NP0275852 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,9,18-trihydroxy-15-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.1⁴,⁷]heptacosa-2,4,7(27),11,13,17,19-heptaen-24-one |
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| Description | 3,9,18-Trihydroxy-15-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.1⁴,⁷]Heptacosa-2,4,7(27),11,13,17,19-heptaen-24-one belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on 3,9,18-trihydroxy-15-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.1⁴,⁷]Heptacosa-2,4,7(27),11,13,17,19-heptaen-24-one. |
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| Structure | COC1CN=C(O)C2=CCC(C)OC(=O)C(CS2)N=C(O)C2=COC(CC(O)CC=CC=C1)=N2 InChI=1S/C23H29N3O7S/c1-14-8-9-19-22(29)24-11-16(31-2)7-5-3-4-6-15(27)10-20-25-17(12-32-20)21(28)26-18(13-34-19)23(30)33-14/h3-5,7,9,12,14-16,18,27H,6,8,10-11,13H2,1-2H3,(H,24,29)(H,26,28) |
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| Synonyms | Not Available |
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| Chemical Formula | C23H29N3O7S |
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| Average Mass | 491.5600 Da |
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| Monoisotopic Mass | 491.17262 Da |
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| IUPAC Name | 3,9,18-trihydroxy-15-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.1^{4,7}]heptacosa-2,4,7(27),11,13,17,19-heptaen-24-one |
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| Traditional Name | 3,9,18-trihydroxy-15-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.1^{4,7}]heptacosa-2,4,7(27),11,13,17,19-heptaen-24-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1CN=C(O)C2=CCC(C)OC(=O)C(CS2)N=C(O)C2=COC(CC(O)CC=CC=C1)=N2 |
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| InChI Identifier | InChI=1S/C23H29N3O7S/c1-14-8-9-19-22(29)24-11-16(31-2)7-5-3-4-6-15(27)10-20-25-17(12-32-20)21(28)26-18(13-34-19)23(30)33-14/h3-5,7,9,12,14-16,18,27H,6,8,10-11,13H2,1-2H3,(H,24,29)(H,26,28) |
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| InChI Key | STLPNGVDKAKPSA-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 macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Macrolide lactams |
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| Sub Class | Not Available |
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| Direct Parent | Macrolide lactams |
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| Alternative Parents | |
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| Substituents | - Macrolide lactam
- Alpha-amino acid ester
- Macrolactam
- Macrolide
- Alpha-amino acid or derivatives
- 2-heteroaryl carboxamide
- Azole
- Heteroaromatic compound
- Oxazole
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Thioenolether
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- 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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