Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 10:32:59 UTC |
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Updated at | 2022-09-09 10:32:59 UTC |
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NP-MRD ID | NP0283332 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2,6,12-trimethylpentacyclo[11.2.1.0¹,¹⁰.0²,⁷.0¹²,¹⁴]hexadecan-6-yl}methanol |
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Description | {2,6,12-Trimethylpentacyclo[11.2.1.0¹,¹⁰.0²,⁷.0¹²,¹⁴]Hexadecan-6-yl}methanol belongs to the class of organic compounds known as villanovane, atisane, trachylobane or helvifulvane diterpenoids. These are diterpenoids with a structure based on the villanovane, atisane, trachylobane or helvifulvane skeleton. The astisane and atisane skeletons arise from the rearrangement of the beyerane cation intermediate. The trachylobane and helvifulvane skeletons are formed by rearrangement of the beyerane cation intermediate followed by cyclisation. {2,6,12-trimethylpentacyclo[11.2.1.0¹,¹⁰.0²,⁷.0¹²,¹⁴]hexadecan-6-yl}methanol is found in Helichrysum chionosphaerum. {2,6,12-Trimethylpentacyclo[11.2.1.0¹,¹⁰.0²,⁷.0¹²,¹⁴]Hexadecan-6-yl}methanol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC12CC3CCC4C(C)(CO)CCCC4(C)C33CC1C2C3 InChI=1S/C20H32O/c1-17(12-21)7-4-8-19(3)16(17)6-5-13-9-18(2)14-10-20(13,19)11-15(14)18/h13-16,21H,4-12H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O |
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Average Mass | 288.4750 Da |
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Monoisotopic Mass | 288.24532 Da |
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IUPAC Name | {2,6,12-trimethylpentacyclo[11.2.1.0¹,¹⁰.0²,⁷.0¹²,¹⁴]hexadecan-6-yl}methanol |
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Traditional Name | {2,6,12-trimethylpentacyclo[11.2.1.0¹,¹⁰.0²,⁷.0¹²,¹⁴]hexadecan-6-yl}methanol |
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CAS Registry Number | Not Available |
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SMILES | CC12CC3CCC4C(C)(CO)CCCC4(C)C33CC1C2C3 |
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InChI Identifier | InChI=1S/C20H32O/c1-17(12-21)7-4-8-19(3)16(17)6-5-13-9-18(2)14-10-20(13,19)11-15(14)18/h13-16,21H,4-12H2,1-3H3 |
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InChI Key | BHPZKEHQLODENE-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 villanovane, atisane, trachylobane or helvifulvane diterpenoids. These are diterpenoids with a structure based on the villanovane, atisane, trachylobane or helvifulvane skeleton. The astisane and atisane skeletons arise from the rearrangement of the beyerane cation intermediate. The trachylobane and helvifulvane skeletons are formed by rearrangement of the beyerane cation intermediate followed by cyclisation. |
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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 | Villanovane, atisane, trachylobane or helvifulvane diterpenoids |
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Alternative Parents | |
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Substituents | - Villanovane, atisane, trachylobane or helvifulvane diterpenoid
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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