Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:24:19 UTC |
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Updated at | 2022-09-09 22:24:19 UTC |
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NP-MRD ID | NP0291349 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9-hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-dien-3-yl acetate |
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Description | 9-Hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.0⁴,⁶]Octadeca-10,13-dien-3-yl acetate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 9-Hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.0⁴,⁶]Octadeca-10,13-dien-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1CC2C(OC(=O)C2=C)C=C(C)CC=CC(C)(O)CCC2OC12C InChI=1S/C22H30O6/c1-13-7-6-9-21(4,25)10-8-18-22(5,28-18)19(26-15(3)23)12-16-14(2)20(24)27-17(16)11-13/h6,9,11,16-19,25H,2,7-8,10,12H2,1,3-5H3 |
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Synonyms | Value | Source |
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9-Hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.0,]octadeca-10,13-dien-3-yl acetic acid | Generator | 9-Hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-dien-3-yl acetic acid | Generator |
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Chemical Formula | C22H30O6 |
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Average Mass | 390.4760 Da |
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Monoisotopic Mass | 390.20424 Da |
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IUPAC Name | 9-hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-dien-3-yl acetate |
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Traditional Name | 9-hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-dien-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC2C(OC(=O)C2=C)C=C(C)CC=CC(C)(O)CCC2OC12C |
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InChI Identifier | InChI=1S/C22H30O6/c1-13-7-6-9-21(4,25)10-8-18-22(5,28-18)19(26-15(3)23)12-16-14(2)20(24)27-17(16)11-13/h6,9,11,16-19,25H,2,7-8,10,12H2,1,3-5H3 |
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InChI Key | KFHRWZQCLONLCX-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Tertiary alcohol
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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