| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 16:35:25 UTC |
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| Updated at | 2022-09-07 16:35:26 UTC |
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| NP-MRD ID | NP0252902 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s,3s,4r,4as,8as)-3-hydroxy-3,4a,8,8-tetramethyl-4-[(2e)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1h-naphthalen-2-yl acetate |
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| Description | (2S,3S,4R,4aS,8aS)-3-hydroxy-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-2-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (2S,3S,4R,4aS,8aS)-3-hydroxy-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-2-yl acetate. |
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| Structure | CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@@H](C\C=C(/C)C=C)[C@]1(C)O InChI=1S/C22H36O3/c1-8-15(2)10-11-17-21(6)13-9-12-20(4,5)18(21)14-19(22(17,7)24)25-16(3)23/h8,10,17-19,24H,1,9,11-14H2,2-7H3/b15-10+/t17-,18+,19+,21-,22+/m1/s1 |
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| Synonyms | | Value | Source |
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| (2S,3S,4R,4AS,8as)-3-hydroxy-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-2-yl acetic acid | Generator |
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| Chemical Formula | C22H36O3 |
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| Average Mass | 348.5270 Da |
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| Monoisotopic Mass | 348.26645 Da |
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| IUPAC Name | (2S,3S,4R,4aS,8aS)-3-hydroxy-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-2-yl acetate |
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| Traditional Name | (2S,3S,4R,4aS,8aS)-3-hydroxy-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalen-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@@H](C\C=C(/C)C=C)[C@]1(C)O |
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| InChI Identifier | InChI=1S/C22H36O3/c1-8-15(2)10-11-17-21(6)13-9-12-20(4,5)18(21)14-19(22(17,7)24)25-16(3)23/h8,10,17-19,24H,1,9,11-14H2,2-7H3/b15-10+/t17-,18+,19+,21-,22+/m1/s1 |
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| InChI Key | HGALRQOZWPGLJI-RDXQTENMSA-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 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
- Labdane diterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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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