Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:20:49 UTC |
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Updated at | 2022-09-12 00:20:49 UTC |
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NP-MRD ID | NP0321895 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1r,4as,4br,7as,8ar,10as)-7-isopropyl-1,4a-dimethyl-2h,3h,4h,4bh,5h,7ah,9h,10h,10ah-phenanthro[8,8a-b]oxirene-1-carboxylate |
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Description | Methyl (1R,4S,5R,9S,10R,14S)-5,9-dimethyl-13-(propan-2-yl)-15-oxatetracyclo[8.5.0.0¹,¹⁴.0⁴,⁹]Pentadec-12-ene-5-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl (1r,4as,4br,7as,8ar,10as)-7-isopropyl-1,4a-dimethyl-2h,3h,4h,4bh,5h,7ah,9h,10h,10ah-phenanthro[8,8a-b]oxirene-1-carboxylate is found in Pinus ponderosa. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on methyl (1R,4S,5R,9S,10R,14S)-5,9-dimethyl-13-(propan-2-yl)-15-oxatetracyclo[8.5.0.0¹,¹⁴.0⁴,⁹]Pentadec-12-ene-5-carboxylate (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156). |
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Structure | COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC=C(C(C)C)[C@@H]4O[C@]34CC[C@H]12 InChI=1S/C21H32O3/c1-13(2)14-7-8-16-19(3)10-6-11-20(4,18(22)23-5)15(19)9-12-21(16)17(14)24-21/h7,13,15-17H,6,8-12H2,1-5H3/t15-,16+,17-,19-,20+,21+/m0/s1 |
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Synonyms | Value | Source |
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Methyl (1R,4S,5R,9S,10R,14S)-5,9-dimethyl-13-(propan-2-yl)-15-oxatetracyclo[8.5.0.0,.0,]pentadec-12-ene-5-carboxylic acid | Generator |
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Chemical Formula | C21H32O3 |
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Average Mass | 332.4840 Da |
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Monoisotopic Mass | 332.23514 Da |
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IUPAC Name | methyl (1R,4S,5R,9S,10R,14S)-5,9-dimethyl-13-(propan-2-yl)-15-oxatetracyclo[8.5.0.0^{1,14}.0^{4,9}]pentadec-12-ene-5-carboxylate |
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Traditional Name | methyl (1R,4S,5R,9S,10R,14S)-13-isopropyl-5,9-dimethyl-15-oxatetracyclo[8.5.0.0^{1,14}.0^{4,9}]pentadec-12-ene-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC=C(C(C)C)[C@@H]4O[C@]34CC[C@H]12 |
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InChI Identifier | InChI=1S/C21H32O3/c1-13(2)14-7-8-16-19(3)10-6-11-20(4,18(22)23-5)15(19)9-12-21(16)17(14)24-21/h7,13,15-17H,6,8-12H2,1-5H3/t15-,16+,17-,19-,20+,21+/m0/s1 |
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InChI Key | GJXHDHSFRNFOKH-GKPQQFFGSA-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 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
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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