Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 04:04:23 UTC |
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Updated at | 2022-09-11 04:04:23 UTC |
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NP-MRD ID | NP0309456 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.1¹,⁴.0⁶,¹⁹.0⁸,¹².0¹¹,¹⁶]icosan-13-yl}methyl acetate |
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Description | {13-Methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.1¹,⁴.0⁶,¹⁹.0⁸,¹².0¹¹,¹⁶]Icosan-13-yl}methyl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. {13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.1¹,⁴.0⁶,¹⁹.0⁸,¹².0¹¹,¹⁶]icosan-13-yl}methyl acetate is found in Isodon enanderianus. {13-Methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.1¹,⁴.0⁶,¹⁹.0⁸,¹².0¹¹,¹⁶]Icosan-13-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1(C)CCC2OC(=O)C34CC(CC5OC6OCC2(C16)C35)C(=C)C4=O InChI=1S/C22H26O7/c1-10-12-6-13-15-21(7-12,17(10)24)19(25)29-14-4-5-20(3,8-26-11(2)23)16-18(28-13)27-9-22(14,15)16/h12-16,18H,1,4-9H2,2-3H3 |
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Synonyms | Value | Source |
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{13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.1,.0,.0,.0,]icosan-13-yl}methyl acetic acid | Generator | {13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.1¹,⁴.0⁶,¹⁹.0⁸,¹².0¹¹,¹⁶]icosan-13-yl}methyl acetic acid | Generator |
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Chemical Formula | C22H26O7 |
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Average Mass | 402.4430 Da |
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Monoisotopic Mass | 402.16785 Da |
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IUPAC Name | {13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.1¹,⁴.0⁶,¹⁹.0⁸,¹².0¹¹,¹⁶]icosan-13-yl}methyl acetate |
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Traditional Name | {13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.1¹,⁴.0⁶,¹⁹.0⁸,¹².0¹¹,¹⁶]icosan-13-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1(C)CCC2OC(=O)C34CC(CC5OC6OCC2(C16)C35)C(=C)C4=O |
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InChI Identifier | InChI=1S/C22H26O7/c1-10-12-6-13-15-21(7-12,17(10)24)19(25)29-14-4-5-20(3,8-26-11(2)23)16-18(28-13)27-9-22(14,15)16/h12-16,18H,1,4-9H2,2-3H3 |
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InChI Key | CYAORDQHZAHYIE-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Kaurane diterpenoid
- Diterpenoid
- 1,3-dioxepane
- Delta valerolactone
- Dioxepane
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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