Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 16:22:47 UTC |
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Updated at | 2022-09-03 16:22:47 UTC |
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NP-MRD ID | NP0178394 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[1,7,9-trihydroxy-11,14-dimethyl-5-(5-methyloct-6-en-2-yl)-3-oxo-4,17-dioxabicyclo[11.3.1]heptadec-11-en-15-yl]oxy}methanimidic acid |
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Description | {[1,7,9-Trihydroxy-11,14-dimethyl-5-(5-methyloct-6-en-2-yl)-3-oxo-4,17-dioxabicyclo[11.3.1]Heptadec-11-en-15-yl]oxy}methanimidic acid belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. {[1,7,9-trihydroxy-11,14-dimethyl-5-(5-methyloct-6-en-2-yl)-3-oxo-4,17-dioxabicyclo[11.3.1]heptadec-11-en-15-yl]oxy}methanimidic acid is found in Leucascandra caveolata. {[1,7,9-Trihydroxy-11,14-dimethyl-5-(5-methyloct-6-en-2-yl)-3-oxo-4,17-dioxabicyclo[11.3.1]Heptadec-11-en-15-yl]oxy}methanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC=CC(C)CCC(C)C1CC(O)CC(O)CC(C)=CC2OC(O)(CC(OC(N)=O)C2C)CC(=O)O1 InChI=1S/C27H45NO8/c1-6-7-16(2)8-9-18(4)22-13-21(30)12-20(29)10-17(3)11-23-19(5)24(35-26(28)32)14-27(33,36-23)15-25(31)34-22/h6-7,11,16,18-24,29-30,33H,8-10,12-15H2,1-5H3,(H2,28,32) |
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Synonyms | Value | Source |
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{[1,7,9-trihydroxy-11,14-dimethyl-5-(5-methyloct-6-en-2-yl)-3-oxo-4,17-dioxabicyclo[11.3.1]heptadec-11-en-15-yl]oxy}methanimidate | Generator |
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Chemical Formula | C27H45NO8 |
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Average Mass | 511.6560 Da |
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Monoisotopic Mass | 511.31452 Da |
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IUPAC Name | 1,7,9-trihydroxy-11,14-dimethyl-5-(5-methyloct-6-en-2-yl)-3-oxo-4,17-dioxabicyclo[11.3.1]heptadec-11-en-15-yl carbamate |
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Traditional Name | 1,7,9-trihydroxy-11,14-dimethyl-5-(5-methyloct-6-en-2-yl)-3-oxo-4,17-dioxabicyclo[11.3.1]heptadec-11-en-15-yl carbamate |
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CAS Registry Number | Not Available |
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SMILES | CC=CC(C)CCC(C)C1CC(O)CC(O)CC(C)=CC2OC(O)(CC(OC(N)=O)C2C)CC(=O)O1 |
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InChI Identifier | InChI=1S/C27H45NO8/c1-6-7-16(2)8-9-18(4)22-13-21(30)12-20(29)10-17(3)11-23-19(5)24(35-26(28)32)14-27(33,36-23)15-25(31)34-22/h6-7,11,16,18-24,29-30,33H,8-10,12-15H2,1-5H3,(H2,28,32) |
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InChI Key | BANGRBLTEZMIJD-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Secondary alcohol
- Carboximidic acid derivative
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Polyol
- Oxacycle
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Imine
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- 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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