| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 00:27:40 UTC |
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| Updated at | 2022-09-08 00:27:41 UTC |
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| NP-MRD ID | NP0258817 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2r,4r,5s,6r,7s,8s,9s,12s)-5,7,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl furan-3-carboxylate |
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| Description | (1R,2R,4R,5S,6R,7S,8S,9S,12S)-5,7,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-4-yl furan-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,4r,5s,6r,7s,8s,9s,12s)-5,7,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl furan-3-carboxylate is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on (1R,2R,4R,5S,6R,7S,8S,9S,12S)-5,7,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-4-yl furan-3-carboxylate. |
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| Structure | CC(C)C(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](C[C@@](C)(O)[C@@]11OC(C)(C)[C@H]([C@@H]1OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC(=O)C1=COC=C1 InChI=1S/C32H42O15/c1-15(2)27(37)41-14-31-24(43-17(4)34)21(46-28(38)20-10-11-40-13-20)12-30(9,39)32(31)25(44-18(5)35)22(29(7,8)47-32)23(42-16(3)33)26(31)45-19(6)36/h10-11,13,15,21-26,39H,12,14H2,1-9H3/t21-,22+,23+,24-,25+,26-,30-,31-,32-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1R,2R,4R,5S,6R,7S,8S,9S,12S)-5,7,8,12-Tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0,]dodecan-4-yl furan-3-carboxylic acid | Generator |
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| Chemical Formula | C32H42O15 |
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| Average Mass | 666.6730 Da |
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| Monoisotopic Mass | 666.25237 Da |
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| IUPAC Name | (1R,2R,4R,5S,6R,7S,8S,9S,12S)-5,7,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl furan-3-carboxylate |
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| Traditional Name | (1R,2R,4R,5S,6R,7S,8S,9S,12S)-5,7,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl furan-3-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](C[C@@](C)(O)[C@@]11OC(C)(C)[C@H]([C@@H]1OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC(=O)C1=COC=C1 |
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| InChI Identifier | InChI=1S/C32H42O15/c1-15(2)27(37)41-14-31-24(43-17(4)34)21(46-28(38)20-10-11-40-13-20)12-30(9,39)32(31)25(44-18(5)35)22(29(7,8)47-32)23(42-16(3)33)26(31)45-19(6)36/h10-11,13,15,21-26,39H,12,14H2,1-9H3/t21-,22+,23+,24-,25+,26-,30-,31-,32-/m1/s1 |
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| InChI Key | QZITWQNIGORIQT-OUVSEHEHSA-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
- Agarofuran
- Sesquiterpenoid
- Furoic acid ester
- Furoic acid or derivatives
- Furan-3-carboxylic acid ester
- Furan-3-carboxylic acid or derivatives
- Oxepane
- Cyclitol or derivatives
- Cyclic alcohol
- Furan
- Heteroaromatic compound
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- 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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