Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 09:01:55 UTC |
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Updated at | 2022-09-03 09:01:55 UTC |
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NP-MRD ID | NP0172185 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1's,2s,5'r,12'e,16'r,17's)-3',17'-dihydroxy-5',17'-dimethyl-11'-propyl-7',20'-dithia-4',21'-diazaspiro[oxirane-2,14'-tricyclo[14.3.1.1⁶,⁹]henicosane]-3',6'(21'),8',10',12'-pentaen-1'-ylacetic acid |
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Description | Based on a literature review very few articles have been published on 2-[(1'S,2S,5'R,16'R,17'S)-3',17'-dihydroxy-5',17'-dimethyl-11'-propyl-7',20'-dithia-4',21'-diazaspiro[oxirane-2,14'-tricyclo[14.3.1.1⁶,⁹]Henicosane]-3',6'(21'),8',10',12'-pentaen-1'-yl]acetic acid. |
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Structure | CCCC1=CC2=CSC(=N2)[C@@H](C)N=C(O)C[C@]2(CC(O)=O)CC[C@](C)(O)[C@@H](C[C@@]3(CO3)\C=C/1)S2 InChI=1S/C25H34N2O5S2/c1-4-5-17-6-7-24(15-32-24)11-19-23(3,31)8-9-25(34-19,13-21(29)30)12-20(28)26-16(2)22-27-18(10-17)14-33-22/h6-7,10,14,16,19,31H,4-5,8-9,11-13,15H2,1-3H3,(H,26,28)(H,29,30)/b7-6-,17-10?/t16-,19-,23+,24-,25+/m1/s1 |
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Synonyms | Value | Source |
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2-[(1's,2S,5'r,16'r,17's)-3',17'-Dihydroxy-5',17'-dimethyl-11'-propyl-7',20'-dithia-4',21'-diazaspiro[oxirane-2,14'-tricyclo[14.3.1.1,]henicosane]-3',6'(21'),8',10',12'-pentaen-1'-yl]acetate | Generator |
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Chemical Formula | C25H34N2O5S2 |
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Average Mass | 506.6800 Da |
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Monoisotopic Mass | 506.19091 Da |
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IUPAC Name | 2-[(1'S,2S,5'R,12'E,16'R,17'S)-3',17'-dihydroxy-5',17'-dimethyl-11'-propyl-7',20'-dithia-4',21'-diazaspiro[oxirane-2,14'-tricyclo[14.3.1.1^{6,9}]henicosane]-3',6'(21'),8',10',12'-pentaen-1'-yl]acetic acid |
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Traditional Name | (1'S,2S,5'R,12'E,16'R,17'S)-3',17'-dihydroxy-5',17'-dimethyl-11'-propyl-7',20'-dithia-4',21'-diazaspiro[oxirane-2,14'-tricyclo[14.3.1.1^{6,9}]henicosane]-3',6'(21'),8',10',12'-pentaen-1'-ylacetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCC1=CC2=CSC(=N2)[C@@H](C)N=C(O)C[C@]2(CC(O)=O)CC[C@](C)(O)[C@@H](C[C@@]3(CO3)\C=C/1)S2 |
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InChI Identifier | InChI=1S/C25H34N2O5S2/c1-4-5-17-6-7-24(15-32-24)11-19-23(3,31)8-9-25(34-19,13-21(29)30)12-20(28)26-16(2)22-27-18(10-17)14-33-22/h6-7,10,14,16,19,31H,4-5,8-9,11-13,15H2,1-3H3,(H,26,28)(H,29,30)/b7-6-,17-10?/t16-,19-,23+,24-,25+/m1/s1 |
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InChI Key | IDTARKSIKLAWCA-LUGCSEDFSA-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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