| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 13:30:46 UTC |
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| Updated at | 2022-09-03 13:30:46 UTC |
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| NP-MRD ID | NP0175934 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 14-(1-hydroxyethyl)-17-isopropyl-11,20-dimethyl-4-(sec-butyl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-2,5(22),7,9,12,15,18(21)-heptaene-2,9,12,15-tetrol |
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| Description | 4-(Butan-2-yl)-14-(1-hydroxyethyl)-11,20-dimethyl-17-(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]Docosa-2,5(22),7,9,12,15,18(21)-heptaene-2,9,12,15-tetrol belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 4-(butan-2-yl)-14-(1-hydroxyethyl)-11,20-dimethyl-17-(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]Docosa-2,5(22),7,9,12,15,18(21)-heptaene-2,9,12,15-tetrol. |
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| Structure | CCC(C)C1N=C(O)C2N=C(OC2C)C(N=C(O)C(N=C(O)C(C)N=C(O)C2=CSC1=N2)C(C)O)C(C)C InChI=1S/C25H38N6O6S/c1-8-11(4)17-25-27-15(9-38-25)21(34)26-12(5)20(33)30-18(13(6)32)22(35)28-16(10(2)3)24-31-19(14(7)37-24)23(36)29-17/h9-14,16-19,32H,8H2,1-7H3,(H,26,34)(H,28,35)(H,29,36)(H,30,33) |
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| Synonyms | Not Available |
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| Chemical Formula | C25H38N6O6S |
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| Average Mass | 550.6800 Da |
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| Monoisotopic Mass | 550.25735 Da |
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| IUPAC Name | 4-(butan-2-yl)-14-(1-hydroxyethyl)-11,20-dimethyl-17-(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1^{5,8}]docosa-2,5(22),7,9,12,15,18(21)-heptaene-2,9,12,15-tetrol |
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| Traditional Name | 14-(1-hydroxyethyl)-17-isopropyl-11,20-dimethyl-4-(sec-butyl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1^{5,8}]docosa-2,5(22),7,9,12,15,18(21)-heptaene-2,9,12,15-tetrol |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)C1N=C(O)C2N=C(OC2C)C(N=C(O)C(N=C(O)C(C)N=C(O)C2=CSC1=N2)C(C)O)C(C)C |
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| InChI Identifier | InChI=1S/C25H38N6O6S/c1-8-11(4)17-25-27-15(9-38-25)21(34)26-12(5)20(33)30-18(13(6)32)22(35)28-16(10(2)3)24-31-19(14(7)37-24)23(36)29-17/h9-14,16-19,32H,8H2,1-7H3,(H,26,34)(H,28,35)(H,29,36)(H,30,33) |
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| InChI Key | XRULOHJFZLNAKT-UHFFFAOYSA-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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| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. |
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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 | Amino acids, peptides, and analogues |
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| Direct Parent | Cyclic peptides |
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| Alternative Parents | |
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| Substituents | - Cyclic alpha peptide
- Azole
- Heteroaromatic compound
- Oxazoline
- Thiazole
- Cyclic carboximidic acid
- Imido ester
- Secondary alcohol
- Oxacycle
- Polyol
- Azacycle
- Organoheterocyclic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organooxygen compound
- Alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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