| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 07:12:02 UTC |
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| Updated at | 2022-09-04 07:12:02 UTC |
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| NP-MRD ID | NP0190512 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5-(5,6-dimethylhept-3-en-2-yl)-14,17-dihydroxy-6,9-dimethyltetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(16),11,13-trien-15-one |
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| Description | 5-(5,6-Dimethylhept-3-en-2-yl)-14,17-dihydroxy-6,9-dimethyltetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]Heptadeca-1(16),11,13-trien-15-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 5-(5,6-dimethylhept-3-en-2-yl)-14,17-dihydroxy-6,9-dimethyltetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]Heptadeca-1(16),11,13-trien-15-one. |
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| Structure | CC(C)C(C)C=CC(C)C1CCC2C3=CC(=O)C(O)=C4C=CCC(C)(CCC12C)C34O InChI=1S/C28H40O3/c1-17(2)18(3)9-10-19(4)20-11-12-21-23-16-24(29)25(30)22-8-7-13-26(5,28(22,23)31)14-15-27(20,21)6/h7-10,16-21,30-31H,11-15H2,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C28H40O3 |
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| Average Mass | 424.6250 Da |
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| Monoisotopic Mass | 424.29775 Da |
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| IUPAC Name | 5-(5,6-dimethylhept-3-en-2-yl)-14,17-dihydroxy-6,9-dimethyltetracyclo[7.7.1.0^{2,6}.0^{13,17}]heptadeca-1(16),11,13-trien-15-one |
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| Traditional Name | 5-(5,6-dimethylhept-3-en-2-yl)-14,17-dihydroxy-6,9-dimethyltetracyclo[7.7.1.0^{2,6}.0^{13,17}]heptadeca-1(16),11,13-trien-15-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C(C)C=CC(C)C1CCC2C3=CC(=O)C(O)=C4C=CCC(C)(CCC12C)C34O |
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| InChI Identifier | InChI=1S/C28H40O3/c1-17(2)18(3)9-10-19(4)20-11-12-21-23-16-24(29)25(30)22-8-7-13-26(5,28(22,23)31)14-15-27(20,21)6/h7-10,16-21,30-31H,11-15H2,1-6H3 |
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| InChI Key | PZBNMAFUFCEVHI-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 sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Enol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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