| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 05:49:03 UTC |
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| Updated at | 2022-09-08 05:49:03 UTC |
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| NP-MRD ID | NP0262824 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-(3,8-dimethyl-4-methylidenenon-7-en-1-yl)-2-methyl-3-(4,8,11,12-tetramethyltrideca-3,7,12-trien-1-yl)oxirane |
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| Description | 2-(3,8-Dimethyl-4-methylidenenon-7-en-1-yl)-2-methyl-3-(4,8,11,12-tetramethyltrideca-3,7,12-trien-1-yl)oxirane belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 2-(3,8-dimethyl-4-methylidenenon-7-en-1-yl)-2-methyl-3-(4,8,11,12-tetramethyltrideca-3,7,12-trien-1-yl)oxirane. |
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| Structure | CC(CCC(C)=CCCC(C)=CCCC1OC1(C)CCC(C)C(=C)CCC=C(C)C)C(C)=C InChI=1S/C32H54O/c1-24(2)14-11-18-29(8)30(9)22-23-32(10)31(33-32)19-13-17-26(5)15-12-16-27(6)20-21-28(7)25(3)4/h14,16-17,28,30-31H,3,8,11-13,15,18-23H2,1-2,4-7,9-10H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H54O |
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| Average Mass | 454.7830 Da |
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| Monoisotopic Mass | 454.41747 Da |
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| IUPAC Name | 2-(3,8-dimethyl-4-methylidenenon-7-en-1-yl)-2-methyl-3-(4,8,11,12-tetramethyltrideca-3,7,12-trien-1-yl)oxirane |
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| Traditional Name | 2-(3,8-dimethyl-4-methylidenenon-7-en-1-yl)-2-methyl-3-(4,8,11,12-tetramethyltrideca-3,7,12-trien-1-yl)oxirane |
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| CAS Registry Number | Not Available |
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| SMILES | CC(CCC(C)=CCCC(C)=CCCC1OC1(C)CCC(C)C(=C)CCC=C(C)C)C(C)=C |
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| InChI Identifier | InChI=1S/C32H54O/c1-24(2)14-11-18-29(8)30(9)22-23-32(10)31(33-32)19-13-17-26(5)15-12-16-27(6)20-21-28(7)25(3)4/h14,16-17,28,30-31H,3,8,11-13,15,18-23H2,1-2,4-7,9-10H3 |
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| InChI Key | XFJKLZZPGOOEIU-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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