Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 14:18:49 UTC |
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Updated at | 2022-09-06 14:18:50 UTC |
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NP-MRD ID | NP0232916 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[4,7,8,10,13-pentakis(acetyloxy)-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadec-5-en-2-yl]propan-2-yl benzoate |
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Description | 2-[4,7,8,10,13-Pentakis(acetyloxy)-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadec-5-en-2-yl]propan-2-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 2-[4,7,8,10,13-pentakis(acetyloxy)-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadec-5-en-2-yl]propan-2-yl benzoate is found in Taxus mairei. 2-[4,7,8,10,13-Pentakis(acetyloxy)-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadec-5-en-2-yl]propan-2-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1CC2(C3OCC4(OC(C)=O)C3C(C)(C(CC4O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2=C1C)C(C)(C)OC(=O)C1=CC=CC=C1 InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)51-33(44)24-13-11-10-12-14-24)28(18)29(48-21(4)40)31(49-22(5)41)35(9)27(47-20(3)39)15-26(43)37(50-23(6)42)17-45-32(36)30(35)37/h10-14,25-27,29-32,43H,15-17H2,1-9H3 |
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Synonyms | Value | Source |
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2-[4,7,8,10,13-Pentakis(acetyloxy)-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0,.0,]hexadec-5-en-2-yl]propan-2-yl benzoic acid | Generator | 2-[4,7,8,10,13-Pentakis(acetyloxy)-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadec-5-en-2-yl]propan-2-yl benzoic acid | Generator |
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Chemical Formula | C37H46O14 |
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Average Mass | 714.7610 Da |
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Monoisotopic Mass | 714.28876 Da |
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IUPAC Name | 2-[4,7,8,10,13-pentakis(acetyloxy)-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadec-5-en-2-yl]propan-2-yl benzoate |
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Traditional Name | 2-[4,7,8,10,13-pentakis(acetyloxy)-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadec-5-en-2-yl]propan-2-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC2(C3OCC4(OC(C)=O)C3C(C)(C(CC4O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2=C1C)C(C)(C)OC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)51-33(44)24-13-11-10-12-14-24)28(18)29(48-21(4)40)31(49-22(5)41)35(9)27(47-20(3)39)15-26(43)37(50-23(6)42)17-45-32(36)30(35)37/h10-14,25-27,29-32,43H,15-17H2,1-9H3 |
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InChI Key | GPIUIJXTLDGVBC-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six 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 | Hexacarboxylic acids and derivatives |
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Direct Parent | Hexacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Hexacarboxylic acid or derivatives
- Sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- 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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