Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:16:59 UTC |
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Updated at | 2022-09-09 22:16:59 UTC |
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NP-MRD ID | NP0291261 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,4s,5r,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate |
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Description | (1S,2S,4S,5R,6S,7S,8S,9S,12R)-5,8-bis(acetyloxy)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,4s,5r,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Celastrus gemmatus. Based on a literature review very few articles have been published on (1S,2S,4S,5R,6S,7S,8S,9S,12R)-5,8-bis(acetyloxy)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate. |
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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]1O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(=O)C(C)C InChI=1S/C34H46O13/c1-17(2)28(38)42-16-33-26(44-20(6)36)22(45-29(39)18(3)4)15-32(9,41)34(33)25(37)23(31(7,8)47-34)24(43-19(5)35)27(33)46-30(40)21-13-11-10-12-14-21/h10-14,17-18,22-27,37,41H,15-16H2,1-9H3/t22-,23+,24-,25+,26-,27+,32-,33-,34-/m0/s1 |
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Synonyms | Value | Source |
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(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5,8-Bis(acetyloxy)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0,]dodecan-7-yl benzoic acid | Generator |
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Chemical Formula | C34H46O13 |
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Average Mass | 662.7290 Da |
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Monoisotopic Mass | 662.29384 Da |
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IUPAC Name | (1S,2S,4S,5R,6S,7S,8S,9S,12R)-5,8-bis(acetyloxy)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
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Traditional Name | (1S,2S,4S,5R,6S,7S,8S,9S,12R)-5,8-bis(acetyloxy)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
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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]1O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(=O)C(C)C |
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InChI Identifier | InChI=1S/C34H46O13/c1-17(2)28(38)42-16-33-26(44-20(6)36)22(45-29(39)18(3)4)15-32(9,41)34(33)25(37)23(31(7,8)47-34)24(43-19(5)35)27(33)46-30(40)21-13-11-10-12-14-21/h10-14,17-18,22-27,37,41H,15-16H2,1-9H3/t22-,23+,24-,25+,26-,27+,32-,33-,34-/m0/s1 |
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InChI Key | WHQORDVPSMNPFU-PNVCEFGPSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five 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 | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Agarofuran
- Sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Oxepane
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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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