Record Information |
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Version | 1.0 |
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Created at | 2024-05-11 09:06:10 UTC |
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Updated at | 2024-05-13 01:13:28 UTC |
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NP-MRD ID | NP0333140 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Valhidepsin C |
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Description | Not Available |
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Structure | CCCCCCCC(=O)NC1COC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC2=CNC=N2)NC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C InChI=1/C38H64N8O8/c1-10-11-12-13-14-15-29(47)41-28-19-54-38(53)32(24(8)9)46-33(48)26(16-21(2)3)42-36(51)30(22(4)5)44-34(49)27(17-25-18-39-20-40-25)43-37(52)31(23(6)7)45-35(28)50/h18,20-24,26-28,30-32H,10-17,19H2,1-9H3,(H,39,40)(H,41,47)(H,42,51)(H,43,52)(H,44,49)(H,45,50)(H,46,48) |
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Synonyms | Not Available |
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Chemical Formula | C38H64N8O8 |
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Average Mass | 760.9780 Da |
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Monoisotopic Mass | 760.48471 Da |
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IUPAC Name | N-{12-[(1H-imidazol-4-yl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3,9,15-tris(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl}octanamide |
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Traditional Name | N-[12-(1H-imidazol-4-ylmethyl)-3,9,15-triisopropyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]octanamide |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC(=O)NC1COC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC2=CNC=N2)NC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C |
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InChI Identifier | InChI=1/C38H64N8O8/c1-10-11-12-13-14-15-29(47)41-28-19-54-38(53)32(24(8)9)46-33(48)26(16-21(2)3)42-36(51)30(22(4)5)44-34(49)27(17-25-18-39-20-40-25)43-37(52)31(23(6)7)45-35(28)50/h18,20-24,26-28,30-32H,10-17,19H2,1-9H3,(H,39,40)(H,41,47)(H,42,51)(H,43,52)(H,44,49)(H,45,50)(H,46,48) |
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InChI Key | DOBHZMKTDHRVMA-UHFFFAOYNA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | etienne.richard@novartis.com | Not Available | Not Available | 2024-05-11 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | etienne.richard@novartis.com | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | etienne.richard@novartis.com | Not Available | Not Available | 2024-05-11 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | etienne.richard@novartis.com | Not Available | Not Available | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | etienne.richard@novartis.com | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | etienne.richard@novartis.com | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | etienne.richard@novartis.com | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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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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