Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 10:36:35 UTC |
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Updated at | 2022-09-03 10:36:35 UTC |
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NP-MRD ID | NP0173470 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate |
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Description | 4,5,8,12-Tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-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. 4,5,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate is found in Celastrus angulatus. 4,5,8,12-Tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl furan-3-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(=O)OCC12C(OC(C)=O)C(CC(C)(O)C11OC(C)(C)C(C1OC(C)=O)C(OC(C)=O)C2OC(=O)C1=COC=C1)OC(C)=O InChI=1S/C32H42O15/c1-15(2)27(37)41-14-31-24(44-18(5)35)21(42-16(3)33)12-30(9,39)32(31)25(45-19(6)36)22(29(7,8)47-32)23(43-17(4)34)26(31)46-28(38)20-10-11-40-13-20/h10-11,13,15,21-26,39H,12,14H2,1-9H3 |
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Synonyms | Value | Source |
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4,5,8,12-Tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0,]dodecan-7-yl furan-3-carboxylic acid | Generator | 4,5,8,12-Tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-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 | 4,5,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate |
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Traditional Name | 4,5,8,12-tetrakis(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)OCC12C(OC(C)=O)C(CC(C)(O)C11OC(C)(C)C(C1OC(C)=O)C(OC(C)=O)C2OC(=O)C1=COC=C1)OC(C)=O |
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InChI Identifier | InChI=1S/C32H42O15/c1-15(2)27(37)41-14-31-24(44-18(5)35)21(42-16(3)33)12-30(9,39)32(31)25(45-19(6)36)22(29(7,8)47-32)23(43-17(4)34)26(31)46-28(38)20-10-11-40-13-20/h10-11,13,15,21-26,39H,12,14H2,1-9H3 |
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InChI Key | JJONTKOSVMSWDE-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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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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