Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:46:42 UTC |
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Updated at | 2022-09-09 22:46:42 UTC |
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NP-MRD ID | NP0291617 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate |
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Description | 14,16-Bis(acetyloxy)-10-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-12-yl benzoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate is found in Euphorbia esula. 14,16-Bis(acetyloxy)-10-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-12-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C2OC2C(C)(C)C(=O)C(O)C(OC(=O)C2=CC=CC=C2)C(=C)C(OC(=O)C2=CC=CC=C2)C2C(OC(C)=O)C(C)(O)C(OC(C)=O)C2(O)C1=O InChI=1S/C38H42O14/c1-18-26(51-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,46)35(49-21(4)40)38(24,47)29(42)19(2)28-32(50-28)36(5,6)30(43)25(41)27(18)52-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3 |
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Synonyms | Value | Source |
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14,16-Bis(acetyloxy)-10-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0,]hexadecan-12-yl benzoic acid | Generator | 14,16-Bis(acetyloxy)-10-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-12-yl benzoic acid | Generator |
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Chemical Formula | C38H42O14 |
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Average Mass | 722.7400 Da |
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Monoisotopic Mass | 722.25746 Da |
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IUPAC Name | 14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate |
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Traditional Name | 14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC1C2OC2C(C)(C)C(=O)C(O)C(OC(=O)C2=CC=CC=C2)C(=C)C(OC(=O)C2=CC=CC=C2)C2C(OC(C)=O)C(C)(O)C(OC(C)=O)C2(O)C1=O |
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InChI Identifier | InChI=1S/C38H42O14/c1-18-26(51-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,46)35(49-21(4)40)38(24,47)29(42)19(2)28-32(50-28)36(5,6)30(43)25(41)27(18)52-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3 |
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InChI Key | GGNRKDBHYWEODY-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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 | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Secondary alcohol
- Ether
- Oxirane
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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