Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 18:36:27 UTC |
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Updated at | 2022-09-02 18:36:28 UTC |
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NP-MRD ID | NP0160621 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [2,10,12,14-tetrakis(acetyloxy)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadec-8-en-9-yl]methyl acetate |
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Description | [2,10,12,14-Tetrakis(acetyloxy)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]Octadec-8-en-9-yl]methyl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. [2,10,12,14-tetrakis(acetyloxy)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadec-8-en-9-yl]methyl acetate is found in Briareum stechei. [2,10,12,14-Tetrakis(acetyloxy)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]Octadec-8-en-9-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(=O)OC2C=C(COC(C)=O)C(CC(OC(C)=O)C3(C)C(CC4OC4(C)C3C(OC(C)=O)C12O)OC(C)=O)OC(C)=O InChI=1S/C30H40O14/c1-13-27(36)43-24-9-19(12-38-14(2)31)20(39-15(3)32)10-21(40-16(4)33)28(7)22(41-17(5)34)11-23-29(8,44-23)25(28)26(30(13,24)37)42-18(6)35/h9,13,20-26,37H,10-12H2,1-8H3 |
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Synonyms | Value | Source |
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[2,10,12,14-Tetrakis(acetyloxy)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0,.0,]octadec-8-en-9-yl]methyl acetic acid | Generator | [2,10,12,14-Tetrakis(acetyloxy)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadec-8-en-9-yl]methyl acetic acid | Generator |
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Chemical Formula | C30H40O14 |
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Average Mass | 624.6360 Da |
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Monoisotopic Mass | 624.24181 Da |
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IUPAC Name | [2,10,12,14-tetrakis(acetyloxy)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadec-8-en-9-yl]methyl acetate |
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Traditional Name | [2,10,12,14-tetrakis(acetyloxy)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadec-8-en-9-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1C(=O)OC2C=C(COC(C)=O)C(CC(OC(C)=O)C3(C)C(CC4OC4(C)C3C(OC(C)=O)C12O)OC(C)=O)OC(C)=O |
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InChI Identifier | InChI=1S/C30H40O14/c1-13-27(36)43-24-9-19(12-38-14(2)31)20(39-15(3)32)10-21(40-16(4)33)28(7)22(41-17(5)34)11-23-29(8,44-23)25(28)26(30(13,24)37)42-18(6)35/h9,13,20-26,37H,10-12H2,1-8H3 |
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InChI Key | ORUKJJWOQDYSJV-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
- Diterpenoid
- Hexacarboxylic acid or derivatives
- Briarane diterpenoid
- Oxepane
- Gamma butyrolactone
- Tertiary alcohol
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- 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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