| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 19:40:50 UTC |
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| Updated at | 2022-09-07 19:40:50 UTC |
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| NP-MRD ID | NP0255253 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2r,3r,5s,6r,16e,18e,20s,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl (2s)-2-(n-methylpropanamido)propanoate |
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| Description | Not Available |
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| Structure | CCC(=O)N(C)[C@@H](C)C(=O)O[C@@H]1CC(=O)N(C)C2=CC(C\C(C)=C/C=C\[C@H](OC)[C@@]3(O)C[C@@H](OC(O)=N3)[C@@H](C)[C@H]3O[C@@]13C)=CC(OC)=C2Cl InChI=1S/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11-,19-12-/t20-,21+,25-,26?,27-,31-,34+,35+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C35H48ClN3O10 |
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| Average Mass | 706.2300 Da |
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| Monoisotopic Mass | 705.30282 Da |
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| IUPAC Name | (1R,2R,3R,5S,6R,16E,18E,20S,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl (2S)-2-(N-methylpropanamido)propanoate |
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| Traditional Name | (1R,2R,3R,5S,6R,16E,18E,20S,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl (2S)-2-(N-methylpropanamido)propanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(=O)N(C)[C@@H](C)C(=O)O[C@@H]1CC(=O)N(C)C2=CC(C\C(C)=C/C=C\[C@H](OC)[C@@]3(O)C[C@@H](OC(O)=N3)[C@@H](C)[C@H]3O[C@@]13C)=CC(OC)=C2Cl |
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| InChI Identifier | InChI=1S/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11-,19-12-/t20-,21+,25-,26?,27-,31-,34+,35+/m1/s1 |
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| InChI Key | BVXGVRDMHBYRCQ-JVAFTWNZSA-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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