Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:59:51 UTC |
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Updated at | 2022-09-07 19:59:51 UTC |
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NP-MRD ID | NP0255479 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-decahydrocyclopenta[a]naphthalen-7-yl acetate |
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Description | 4-(6,10-Dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-decahydrocyclopenta[a]naphthalen-7-yl acetate is found in Ursinia trifida. Based on a literature review very few articles have been published on 4-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate. |
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Structure | CC(C)=CCCC(C)=CCCC(=C)C1CC2C(C)(C)C(CCC2(C)C2CCCC12C)OC(C)=O InChI=1S/C32H52O2/c1-22(2)13-10-14-23(3)15-11-16-24(4)26-21-28-30(6,7)29(34-25(5)33)18-20-32(28,9)27-17-12-19-31(26,27)8/h13,15,26-29H,4,10-12,14,16-21H2,1-3,5-9H3 |
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Synonyms | Value | Source |
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4-(6,10-Dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetic acid | Generator |
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Chemical Formula | C32H52O2 |
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Average Mass | 468.7660 Da |
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Monoisotopic Mass | 468.39673 Da |
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IUPAC Name | 4-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate |
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Traditional Name | 4-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-decahydrocyclopenta[a]naphthalen-7-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC(C)=CCCC(=C)C1CC2C(C)(C)C(CCC2(C)C2CCCC12C)OC(C)=O |
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InChI Identifier | InChI=1S/C32H52O2/c1-22(2)13-10-14-23(3)15-11-16-24(4)26-21-28-30(6,7)29(34-25(5)33)18-20-32(28,9)27-17-12-19-31(26,27)8/h13,15,26-29H,4,10-12,14,16-21H2,1-3,5-9H3 |
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InChI Key | LSJKCSKDUPCFGS-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 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
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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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