Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 09:24:00 UTC |
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Updated at | 2022-09-07 09:24:00 UTC |
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NP-MRD ID | NP0247517 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate |
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Description | Acetoxyacetic acid (3aS,4R,5R,5aR,7S,8S,8aR,9R,10R,11aR,12R)-5,10,12-triacetoxy-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-4,10-methano-1-oxo-1H-dicyclopenta[a,e]cyclononene-9-yl ester belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate is found in Euphorbia paralias and Euphorbia segetalis. Based on a literature review very few articles have been published on Acetoxyacetic acid (3aS,4R,5R,5aR,7S,8S,8aR,9R,10R,11aR,12R)-5,10,12-triacetoxy-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-4,10-methano-1-oxo-1H-dicyclopenta[a,e]cyclononene-9-yl ester. |
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Structure | C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(=O)COC(C)=O)[C@@]1(C[C@@H]3[C@H](CC(C)(C)C3=O)[C@@](C)([C@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O InChI=1S/C37H46O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,24-25,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,24+,25-,27+,28-,30+,32+,33+,35+,36+,37+/m0/s1 |
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Synonyms | Value | Source |
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Acetoxyacetate (3as,4R,5R,5ar,7S,8S,8ar,9R,10R,11ar,12R)-5,10,12-triacetoxy-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-4,10-methano-1-oxo-1H-dicyclopenta[a,e]cyclononene-9-yl ester | 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 | (1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate |
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Traditional Name | (1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(=O)COC(C)=O)[C@@]1(C[C@@H]3[C@H](CC(C)(C)C3=O)[C@@](C)([C@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O |
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InChI Identifier | InChI=1S/C37H46O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,24-25,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,24+,25-,27+,28-,30+,32+,33+,35+,36+,37+/m0/s1 |
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InChI Key | GVQACOLUOBLBLO-OXYAQOGVSA-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 | - Diterpenoid
- Hexacarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Tertiary alcohol
- Cyclic alcohol
- Ketone
- Carboxylic acid ester
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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