Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 03:42:27 UTC |
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Updated at | 2022-09-04 03:42:27 UTC |
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NP-MRD ID | NP0187518 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 22-ethyl-2,4,7-trihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]triaconta-6,23,25-triene-10,18-dione |
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Description | 22-Ethyl-2,4,7-trihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]Triaconta-6,23,25-triene-10,18-dione 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. 22-ethyl-2,4,7-trihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]triaconta-6,23,25-triene-10,18-dione is found in Myxococcus virescens. 22-Ethyl-2,4,7-trihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]Triaconta-6,23,25-triene-10,18-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)C=CC=C2CCC(OC2OC)C(O)CC(O)CNC1=O InChI=1S/C35H59NO8/c1-6-12-32-33(40)36-23-29(38)22-30(39)31-20-19-27(35(42-5)44-31)16-10-14-26(7-2)15-11-18-28(37)17-9-8-13-24(3)21-25(4)34(41)43-32/h10,14,16,24-26,29-32,35,38-39H,6-9,11-13,15,17-23H2,1-5H3,(H,36,40) |
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Synonyms | Not Available |
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Chemical Formula | C35H59NO8 |
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Average Mass | 621.8560 Da |
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Monoisotopic Mass | 621.42407 Da |
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IUPAC Name | 22-ethyl-2,4-dihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]triaconta-23,25-diene-7,10,18-trione |
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Traditional Name | 22-ethyl-2,4-dihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]triaconta-23,25-diene-7,10,18-trione |
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CAS Registry Number | Not Available |
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SMILES | CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)C=CC=C2CCC(OC2OC)C(O)CC(O)CNC1=O |
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InChI Identifier | InChI=1S/C35H59NO8/c1-6-12-32-33(40)36-23-29(38)22-30(39)31-20-19-27(35(42-5)44-31)16-10-14-26(7-2)15-11-18-28(37)17-9-8-13-24(3)21-25(4)34(41)43-32/h10,14,16,24-26,29-32,35,38-39H,6-9,11-13,15,17-23H2,1-5H3,(H,36,40) |
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InChI Key | XBCIYABRDRCSKY-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 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
- Macrolactam
- Macrolide
- Oxane
- Carboxamide group
- Carboxylic acid ester
- Ketone
- Lactam
- Lactone
- Cyclic ketone
- Secondary carboxylic acid amide
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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