Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 09:43:11 UTC |
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Updated at | 2022-09-08 09:43:11 UTC |
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NP-MRD ID | NP0265662 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[(4-hydroxyphenyl)methyl]-18-isopropyl-9,12,15-tris(2-methylpropyl)-6-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol |
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Description | 3-(Butan-2-yl)-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 3-[(4-hydroxyphenyl)methyl]-18-isopropyl-9,12,15-tris(2-methylpropyl)-6-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol is found in Thermoactinomyces vulgaris. Based on a literature review very few articles have been published on 3-(butan-2-yl)-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol. |
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Structure | CCC(C)C1N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(N=C(O)C(CC2=CC=C(O)C=C2)N=C1O)C(C)C InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48) |
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Synonyms | Not Available |
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Chemical Formula | C38H62N6O7 |
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Average Mass | 714.9490 Da |
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Monoisotopic Mass | 714.46800 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(N=C(O)C(CC2=CC=C(O)C=C2)N=C1O)C(C)C |
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InChI Identifier | InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48) |
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InChI Key | UIQRJAVAEKADLA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Cyclic alpha peptide
- Macrolactam
- Alpha-amino acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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