Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 20:39:36 UTC |
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Updated at | 2022-09-11 20:39:36 UTC |
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NP-MRD ID | NP0319566 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one |
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Description | AC1L435Y 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. AC1L435Y is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)CC1NC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC1=O InChI=1S/C37H49N7O8/c1-22(2)17-26-34(49)43-29(21-45)35(50)41-27(18-24-11-6-4-7-12-24)33(48)39-23(3)32(47)42-28(19-25-13-8-5-9-14-25)37(52)44-16-10-15-30(44)36(51)38-20-31(46)40-26/h4-9,11-14,22-23,26-30,45H,10,15-21H2,1-3H3,(H,38,51)(H,39,48)(H,40,46)(H,41,50)(H,42,47)(H,43,49) |
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Synonyms | Not Available |
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Chemical Formula | C37H49N7O8 |
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Average Mass | 719.8400 Da |
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Monoisotopic Mass | 719.36426 Da |
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IUPAC Name | 12,18-dibenzyl-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone |
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Traditional Name | 12,18-dibenzyl-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC1NC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC1=O |
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InChI Identifier | InChI=1S/C37H49N7O8/c1-22(2)17-26-34(49)43-29(21-45)35(50)41-27(18-24-11-6-4-7-12-24)33(48)39-23(3)32(47)42-28(19-25-13-8-5-9-14-25)37(52)44-16-10-15-30(44)36(51)38-20-31(46)40-26/h4-9,11-14,22-23,26-30,45H,10,15-21H2,1-3H3,(H,38,51)(H,39,48)(H,40,46)(H,41,50)(H,42,47)(H,43,49) |
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InChI Key | VYIVDIARTLHCNH-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 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
- Monocyclic benzene moiety
- Benzenoid
- Pyrrolidine
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen 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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