Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 07:23:01 UTC |
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Updated at | 2022-09-09 07:23:01 UTC |
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NP-MRD ID | NP0281186 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate |
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Description | 12-(Acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-4-yl benzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Euonymus nanoides. 12-(Acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-4-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC12C(CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(OC(=O)C1=CC=CC=C1)C2OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1 InChI=1S/C40H42O12/c1-24(41)47-23-39-31(50-35(44)27-17-11-7-12-18-27)21-29-32(48-25(2)42)40(39,52-37(29,3)4)38(5,46)22-30(49-34(43)26-15-9-6-10-16-26)33(39)51-36(45)28-19-13-8-14-20-28/h6-20,29-33,46H,21-23H2,1-5H3 |
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Synonyms | Value | Source |
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12-(Acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-4-yl benzoic acid | Generator | 12-(Acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoic acid | Generator |
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Chemical Formula | C40H42O12 |
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Average Mass | 714.7640 Da |
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Monoisotopic Mass | 714.26763 Da |
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IUPAC Name | 12-(acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate |
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Traditional Name | 12-(acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC12C(CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(OC(=O)C1=CC=CC=C1)C2OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C40H42O12/c1-24(41)47-23-39-31(50-35(44)27-17-11-7-12-18-27)21-29-32(48-25(2)42)40(39,52-37(29,3)4)38(5,46)22-30(49-34(43)26-15-9-6-10-16-26)33(39)51-36(45)28-19-13-8-14-20-28/h6-20,29-33,46H,21-23H2,1-5H3 |
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InChI Key | QSKZIAFIRDJUOW-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
- Agarofuran
- Sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Oxepane
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Ether
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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