Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 14:26:32 UTC |
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Updated at | 2022-09-09 14:26:32 UTC |
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NP-MRD ID | NP0286032 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid |
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Description | 2-{7-[5-(5-{[4-(Acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]Octan-5-yl}acetic 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. Based on a literature review very few articles have been published on 2-{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]Octan-5-yl}acetic acid. |
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Structure | CC(OC(C)=O)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2CC3(CO3)CC(CC(O)=O)O2)OC1C InChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33) |
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Synonyms | Value | Source |
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2-{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetate | Generator |
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Chemical Formula | C28H41NO8 |
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Average Mass | 519.6350 Da |
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Monoisotopic Mass | 519.28322 Da |
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IUPAC Name | 2-{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid |
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Traditional Name | {7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(OC(C)=O)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2CC3(CO3)CC(CC(O)=O)O2)OC1C |
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InChI Identifier | InChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33) |
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InChI Key | QPCQVHMOLDTVHX-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 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 | - Dicarboxylic acid or derivatives
- Oxane
- Carboxylic acid ester
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Oxacycle
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- 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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