Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:04:36 UTC |
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Updated at | 2022-09-04 00:04:36 UTC |
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NP-MRD ID | NP0184844 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,7,9-tris(acetyloxy)-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-10-yl acetate |
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Description | 7,9,10-Tris(acetyloxy)-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]Octadecan-2-yl acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 2,7,9-tris(acetyloxy)-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-10-yl acetate is found in Junceella fragilis. 7,9,10-Tris(acetyloxy)-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]Octadecan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(=O)OC2C(Cl)C(=C)C3OC12C(OC(C)=O)C1C(O)(CCl)CCC(OC(C)=O)C1(C)C(OC(C)=O)C3OC(C)=O InChI=1S/C28H36Cl2O12/c1-11-18(30)22-28(12(2)25(35)41-22)24(40-16(6)34)21-26(7,17(37-13(3)31)8-9-27(21,36)10-29)23(39-15(5)33)20(19(11)42-28)38-14(4)32/h12,17-24,36H,1,8-10H2,2-7H3 |
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Synonyms | Value | Source |
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7,9,10-Tris(acetyloxy)-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0,.0,]octadecan-2-yl acetic acid | Generator | 7,9,10-Tris(acetyloxy)-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-2-yl acetic acid | Generator |
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Chemical Formula | C28H36Cl2O12 |
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Average Mass | 635.4800 Da |
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Monoisotopic Mass | 634.15838 Da |
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IUPAC Name | 7,9,10-tris(acetyloxy)-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-2-yl acetate |
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Traditional Name | 7,9,10-tris(acetyloxy)-13-chloro-4-(chloromethyl)-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1C(=O)OC2C(Cl)C(=C)C3OC12C(OC(C)=O)C1C(O)(CCl)CCC(OC(C)=O)C1(C)C(OC(C)=O)C3OC(C)=O |
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InChI Identifier | InChI=1S/C28H36Cl2O12/c1-11-18(30)22-28(12(2)25(35)41-22)24(40-16(6)34)21-26(7,17(37-13(3)31)8-9-27(21,36)10-29)23(39-15(5)33)20(19(11)42-28)38-14(4)32/h12,17-24,36H,1,8-10H2,2-7H3 |
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InChI Key | KIMXJMFOOXBKDM-UHFFFAOYSA-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
- Furopyran
- Gamma butyrolactone
- Oxane
- Pyran
- Cyclic alcohol
- Furan
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Chlorohydrin
- Halohydrin
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Dialkyl ether
- Ether
- Alkyl chloride
- Alkyl halide
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organochloride
- Organohalogen 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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