Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 10:19:13 UTC |
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Updated at | 2022-09-09 10:19:13 UTC |
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NP-MRD ID | NP0283171 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7,7,12,16-tetramethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-1(11)-en-2-yl}methyl acetate |
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Description | {7,7,12,16-Tetramethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadec-1(11)-en-2-yl}methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. {7,7,12,16-Tetramethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadec-1(11)-en-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C1CCC2(C)C3=C(CCC12C)C1(COC(C)=O)CCC(=O)OC(C)(C)C1CC3)C1CC=C(C)C(=O)O1 InChI=1S/C32H46O6/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26-29(4,5)38-27(34)14-17-32(26,18-36-21(3)33)24(23)13-16-30(22,31)6/h8,20,22,25-26H,9-18H2,1-7H3 |
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Synonyms | Value | Source |
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{7,7,12,16-tetramethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0,.0,]octadec-1(11)-en-2-yl}methyl acetic acid | Generator | {7,7,12,16-tetramethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-1(11)-en-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C32H46O6 |
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Average Mass | 526.7140 Da |
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Monoisotopic Mass | 526.32944 Da |
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IUPAC Name | {7,7,12,16-tetramethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-1(11)-en-2-yl}methyl acetate |
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Traditional Name | {7,7,12,16-tetramethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-1(11)-en-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C1CCC2(C)C3=C(CCC12C)C1(COC(C)=O)CCC(=O)OC(C)(C)C1CC3)C1CC=C(C)C(=O)O1 |
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InChI Identifier | InChI=1S/C32H46O6/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26-29(4,5)38-27(34)14-17-32(26,18-36-21(3)33)24(23)13-16-30(22,31)6/h8,20,22,25-26H,9-18H2,1-7H3 |
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InChI Key | PKHFZHSYUYWRMN-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
- Tricarboxylic acid or derivatives
- Caprolactone
- Dihydropyranone
- Oxepane
- Pyran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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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