Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 14:23:33 UTC |
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Updated at | 2022-09-04 14:23:34 UTC |
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NP-MRD ID | NP0196318 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1-[5-(acetyloxy)-3-methylpent-3-en-1-yl]-5-[(acetyloxy)methyl]-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1h-naphthalen-2-yl}methyl acetate |
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Description | {1-[5-(Acetyloxy)-3-methylpent-3-en-1-yl]-5-[(acetyloxy)methyl]-5,8a-dimethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}methyl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. {1-[5-(Acetyloxy)-3-methylpent-3-en-1-yl]-5-[(acetyloxy)methyl]-5,8a-dimethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC=C(C)CCC1C(COC(C)=O)=CCC2C1(C)CCC(=O)C2(C)COC(C)=O InChI=1S/C26H38O7/c1-17(12-14-31-18(2)27)7-9-22-21(15-32-19(3)28)8-10-23-25(22,5)13-11-24(30)26(23,6)16-33-20(4)29/h8,12,22-23H,7,9-11,13-16H2,1-6H3 |
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Synonyms | Value | Source |
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{1-[5-(acetyloxy)-3-methylpent-3-en-1-yl]-5-[(acetyloxy)methyl]-5,8a-dimethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C26H38O7 |
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Average Mass | 462.5830 Da |
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Monoisotopic Mass | 462.26175 Da |
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IUPAC Name | {1-[5-(acetyloxy)-3-methylpent-3-en-1-yl]-5-[(acetyloxy)methyl]-5,8a-dimethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}methyl acetate |
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Traditional Name | {1-[5-(acetyloxy)-3-methylpent-3-en-1-yl]-5-[(acetyloxy)methyl]-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC=C(C)CCC1C(COC(C)=O)=CCC2C1(C)CCC(=O)C2(C)COC(C)=O |
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InChI Identifier | InChI=1S/C26H38O7/c1-17(12-14-31-18(2)27)7-9-22-21(15-32-19(3)28)8-10-23-25(22,5)13-11-24(30)26(23,6)16-33-20(4)29/h8,12,22-23H,7,9-11,13-16H2,1-6H3 |
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InChI Key | QCUWSJLOVAEKSM-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Labdane diterpenoid
- Tricarboxylic acid or derivatives
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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