Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:55:18 UTC |
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Updated at | 2022-09-12 07:55:19 UTC |
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NP-MRD ID | NP0326403 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-(acetyloxy)-6-[(acetyloxy)methyl]-9-[1-(acetyloxy)propan-2-yl]-8-hydroxy-2-methylcyclodeca-2,6-dien-1-yl 3-(acetyloxy)-2-methylbutanoate |
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Description | 10-(Acetyloxy)-6-[(acetyloxy)methyl]-9-[1-(acetyloxy)propan-2-yl]-8-hydroxy-2-methylcyclodeca-2,6-dien-1-yl 3-(acetyloxy)-2-methylbutanoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 10-(acetyloxy)-6-[(acetyloxy)methyl]-9-[1-(acetyloxy)propan-2-yl]-8-hydroxy-2-methylcyclodeca-2,6-dien-1-yl 3-(acetyloxy)-2-methylbutanoate is found in Salvia chinensis. 10-(Acetyloxy)-6-[(acetyloxy)methyl]-9-[1-(acetyloxy)propan-2-yl]-8-hydroxy-2-methylcyclodeca-2,6-dien-1-yl 3-(acetyloxy)-2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(COC(C)=O)C1C(O)C=C(COC(C)=O)CCC=C(C)C(OC(=O)C(C)C(C)OC(C)=O)C1OC(C)=O InChI=1S/C28H42O11/c1-15-10-9-11-23(14-36-20(6)30)12-24(33)25(16(2)13-35-19(5)29)27(38-22(8)32)26(15)39-28(34)17(3)18(4)37-21(7)31/h10,12,16-18,24-27,33H,9,11,13-14H2,1-8H3 |
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Synonyms | Value | Source |
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10-(Acetyloxy)-6-[(acetyloxy)methyl]-9-[1-(acetyloxy)propan-2-yl]-8-hydroxy-2-methylcyclodeca-2,6-dien-1-yl 3-(acetyloxy)-2-methylbutanoic acid | Generator |
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Chemical Formula | C28H42O11 |
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Average Mass | 554.6330 Da |
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Monoisotopic Mass | 554.27271 Da |
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IUPAC Name | 10-(acetyloxy)-6-[(acetyloxy)methyl]-9-[1-(acetyloxy)propan-2-yl]-8-hydroxy-2-methylcyclodeca-2,6-dien-1-yl 3-(acetyloxy)-2-methylbutanoate |
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Traditional Name | 10-(acetyloxy)-6-[(acetyloxy)methyl]-9-[1-(acetyloxy)propan-2-yl]-8-hydroxy-2-methylcyclodeca-2,6-dien-1-yl 3-(acetyloxy)-2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(COC(C)=O)C1C(O)C=C(COC(C)=O)CCC=C(C)C(OC(=O)C(C)C(C)OC(C)=O)C1OC(C)=O |
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InChI Identifier | InChI=1S/C28H42O11/c1-15-10-9-11-23(14-36-20(6)30)12-24(33)25(16(2)13-35-19(5)29)27(38-22(8)32)26(15)39-28(34)17(3)18(4)37-21(7)31/h10,12,16-18,24-27,33H,9,11,13-14H2,1-8H3 |
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InChI Key | AMEGJGMXMRBPRX-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Sesquiterpenoid
- Germacrane sesquiterpenoid
- Fatty acid ester
- Fatty acyl
- Secondary alcohol
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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