Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:40:20 UTC |
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Updated at | 2022-09-12 07:40:20 UTC |
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NP-MRD ID | NP0326264 |
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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,8r,13s,14s,17s,18r,20r)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate |
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Description | (1R,2R,4R,5S,8R,13S,14S,17S,18R,20R)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-2-yl acetate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1r,2r,4r,5s,8r,13s,14s,17s,18r,20r)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate is found in Petrosaspongia nigra. Based on a literature review very few articles have been published on (1R,2R,4R,5S,8R,13S,14S,17S,18R,20R)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-2-yl acetate. |
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Structure | CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@]32C)[C@H]2O[C@@H]3OC(=O)C[C@@]13O2 InChI=1S/C27H40O6/c1-15(28)30-20-13-17-16(22-32-23-27(20,33-22)14-21(29)31-23)7-8-19-25(17,4)12-9-18-24(2,3)10-6-11-26(18,19)5/h16-20,22-23H,6-14H2,1-5H3/t16-,17+,18+,19-,20+,22-,23-,25-,26-,27+/m0/s1 |
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Synonyms | Value | Source |
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(1R,2R,4R,5S,8R,13S,14S,17S,18R,20R)-5,9,9,13-Tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0,.0,.0,.0,]tetracosan-2-yl acetic acid | Generator |
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Chemical Formula | C27H40O6 |
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Average Mass | 460.6110 Da |
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Monoisotopic Mass | 460.28249 Da |
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IUPAC Name | (1R,2R,4R,5S,8R,13S,14S,17S,18R,20R)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0^{1,20}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-yl acetate |
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Traditional Name | (1R,2R,4R,5S,8R,13S,14S,17S,18R,20R)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0^{1,20}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@]32C)[C@H]2O[C@@H]3OC(=O)C[C@@]13O2 |
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InChI Identifier | InChI=1S/C27H40O6/c1-15(28)30-20-13-17-16(22-32-23-27(20,33-22)14-21(29)31-23)7-8-19-25(17,4)12-9-18-24(2,3)10-6-11-26(18,19)5/h16-20,22-23H,6-14H2,1-5H3/t16-,17+,18+,19-,20+,22-,23-,25-,26-,27+/m0/s1 |
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InChI Key | CWBFEEAOFCIILT-YPUKCPPXSA-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Oxepane
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Meta-dioxolane
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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