Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:04:29 UTC |
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Updated at | 2022-09-07 20:04:29 UTC |
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NP-MRD ID | NP0255536 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1'r,2r,2's,3's,5'r,7's,8'r,9'r,10's,11'r,13's,14'r,17'r)-2',7',9',10'-tetrakis(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-5'-yl 3-methylbutanoate |
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Description | Rel-Gemmacolide Y belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1'r,2r,2's,3's,5'r,7's,8'r,9'r,10's,11'r,13's,14'r,17'r)-2',7',9',10'-tetrakis(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-5'-yl 3-methylbutanoate is found in Dichotella gemmacea. Based on a literature review very few articles have been published on Rel-Gemmacolide Y. |
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Structure | CC(C)CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]34O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=C)[C@H](Cl)[C@@H]3OC(=O)[C@@H]4C)[C@@]11CO1 InChI=1S/C33H43ClO14/c1-13(2)10-22(39)46-21-11-20(42-16(5)35)31(9)26(32(21)12-41-32)29(45-19(8)38)33-15(4)30(40)47-27(33)23(34)14(3)24(48-33)25(43-17(6)36)28(31)44-18(7)37/h13,15,20-21,23-29H,3,10-12H2,1-2,4-9H3/t15-,20-,21+,23-,24+,25-,26+,27-,28-,29-,31-,32+,33-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H43ClO14 |
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Average Mass | 699.1400 Da |
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Monoisotopic Mass | 698.23413 Da |
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IUPAC Name | (1'R,2R,2'S,3'S,5'R,7'S,8'R,9'R,10'S,11'R,13'S,14'R,17'R)-2',7',9',10'-tetrakis(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-5'-yl 3-methylbutanoate |
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Traditional Name | (1'R,2R,2'S,3'S,5'R,7'S,8'R,9'R,10'S,11'R,13'S,14'R,17'R)-2',7',9',10'-tetrakis(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-5'-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]34O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=C)[C@H](Cl)[C@@H]3OC(=O)[C@@H]4C)[C@@]11CO1 |
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InChI Identifier | InChI=1S/C33H43ClO14/c1-13(2)10-22(39)46-21-11-20(42-16(5)35)31(9)26(32(21)12-41-32)29(45-19(8)38)33-15(4)30(40)47-27(33)23(34)14(3)24(48-33)25(43-17(6)36)28(31)44-18(7)37/h13,15,20-21,23-29H,3,10-12H2,1-2,4-9H3/t15-,20-,21+,23-,24+,25-,26+,27-,28-,29-,31-,32+,33-/m0/s1 |
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InChI Key | CECSTFVEQLNADX-LAGWIHDPSA-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 | - Hexacarboxylic acid or derivatives
- Furopyran
- Fatty acid ester
- Gamma butyrolactone
- Fatty acyl
- Pyran
- Oxane
- Furan
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organohalogen compound
- Alkyl chloride
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alkyl halide
- Organochloride
- 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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