Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:15:03 UTC |
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Updated at | 2022-09-04 00:15:03 UTC |
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NP-MRD ID | NP0184978 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-{6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-10-yl}-2-methylpent-3-en-2-ol |
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Description | CTK9A0923 belongs to the class of organic compounds known as xeniaphyllane and xenicane diterpenoids. These are diterpenoids with a structure based either on the xeniaphyllane or the xenicane skeleton. 5-{6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-10-yl}-2-methylpent-3-en-2-ol is found in Ovabunda macrospiculata. CTK9A0923 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=CCCC(=C)C2CC(C)(CC=CC(C)(C)O)C2CC1 InChI=1S/C20H32O/c1-15-8-6-9-16(2)17-14-20(5,18(17)11-10-15)13-7-12-19(3,4)21/h7-8,12,17-18,21H,2,6,9-11,13-14H2,1,3-5H3 |
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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 | 5-{6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-10-yl}-2-methylpent-3-en-2-ol |
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Traditional Name | 5-{6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-10-yl}-2-methylpent-3-en-2-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1=CCCC(=C)C2CC(C)(CC=CC(C)(C)O)C2CC1 |
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InChI Identifier | InChI=1S/C20H32O/c1-15-8-6-9-16(2)17-14-20(5,18(17)11-10-15)13-7-12-19(3,4)21/h7-8,12,17-18,21H,2,6,9-11,13-14H2,1,3-5H3 |
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InChI Key | BLKYNXQZVZSPOH-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 xeniaphyllane and xenicane diterpenoids. These are diterpenoids with a structure based either on the xeniaphyllane or the xenicane skeleton. |
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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 | Xeniaphyllane and xenicane diterpenoids |
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Alternative Parents | |
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Substituents | - Xeniaphyllane diterpenoid
- Tertiary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- 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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