Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:54:06 UTC |
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Updated at | 2022-09-12 16:54:07 UTC |
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NP-MRD ID | NP0330999 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,5r,6r,10s,13r,14s,16s)-13-(acetyloxy)-16-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-11-en-14-yl (2e)-2-methylbut-2-enoate |
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Description | Based on a literature review very few articles have been published on (1R,2S,5R,6R,10S,13R,14S,16S)-13-(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]Heptadec-11-en-14-yl (2E)-2-methylbut-2-enoate. |
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Structure | COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@H](OC(=O)C(\C)=C\C)[C@]2(OC(C)=O)C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4C3=COC=C3)[C@@]1(C)C2=O InChI=1S/C36H44O12/c1-10-18(2)29(40)47-32-33(5,6)27(26(30(41)43-9)45-19(3)37)35(8)23-11-13-34(7)24(15-25(39)46-28(34)21-12-14-44-17-21)22(23)16-36(32,31(35)42)48-20(4)38/h10,12,14,16-17,23-24,26-28,32H,11,13,15H2,1-9H3/b18-10+/t23-,24-,26+,27-,28-,32-,34+,35+,36-/m0/s1 |
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Synonyms | Value | Source |
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(1R,2S,5R,6R,10S,13R,14S,16S)-13-(Acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0,.0,]heptadec-11-en-14-yl (2E)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C36H44O12 |
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Average Mass | 668.7360 Da |
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Monoisotopic Mass | 668.28328 Da |
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IUPAC Name | (1R,2S,5R,6R,10S,13R,14S,16S)-13-(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-11-en-14-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | (1R,2S,5R,6R,10S,13R,14S,16S)-13-(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-11-en-14-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@H](OC(=O)C(\C)=C\C)[C@]2(OC(C)=O)C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4C3=COC=C3)[C@@]1(C)C2=O |
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InChI Identifier | InChI=1S/C36H44O12/c1-10-18(2)29(40)47-32-33(5,6)27(26(30(41)43-9)45-19(3)37)35(8)23-11-13-34(7)24(15-25(39)46-28(34)21-12-14-44-17-21)22(23)16-36(32,31(35)42)48-20(4)38/h10,12,14,16-17,23-24,26-28,32H,11,13,15H2,1-9H3/b18-10+/t23-,24-,26+,27-,28-,32-,34+,35+,36-/m0/s1 |
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InChI Key | IOGOTIWRMHPULZ-ODOBXWDSSA-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 | Not Available |
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Chemical Taxonomy |
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Classification | Not classified |
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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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