Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 03:42:55 UTC |
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Updated at | 2022-09-03 03:42:56 UTC |
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NP-MRD ID | NP0168013 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid |
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Description | 2-[17,19-Bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Henicosan-18-yl]acetic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. [17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid is found in Petrosaspongia nigra. 2-[17,19-Bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Henicosan-18-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1OC2OC1(CC(O)=O)C(CC1C2CCC2C1(C)CCC1C(C)(C)CCCC21C)OC(C)=O InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33) |
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Synonyms | Value | Source |
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2-[17,19-Bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0,.0,.0,]henicosan-18-yl]acetate | Generator | 2-[17,19-Bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetate | Generator |
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Chemical Formula | C29H44O8 |
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Average Mass | 520.6630 Da |
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Monoisotopic Mass | 520.30362 Da |
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IUPAC Name | 2-[17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid |
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Traditional Name | [17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1OC2OC1(CC(O)=O)C(CC1C2CCC2C1(C)CCC1C(C)(C)CCCC21C)OC(C)=O |
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InChI Identifier | InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33) |
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InChI Key | LKZQUBWXZWHULP-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three 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 | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Oxepane
- Meta-dioxolane
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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