Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 11:17:33 UTC |
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Updated at | 2022-09-08 11:17:33 UTC |
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NP-MRD ID | NP0266736 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [6-(2-aminoethyl)-12-benzyl-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-9-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid |
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Description | 2-[6-(2-Aminoethyl)-12-benzyl-9-(butan-2-yl)-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 2-[6-(2-Aminoethyl)-12-benzyl-9-(butan-2-yl)-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid is a very strong basic compound (based on its pKa). |
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Structure | CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)CCCCCCCCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(CC(O)=O)NC(=O)C(CCN)NC1=O InChI=1S/C47H79N9O9/c1-4-32(2)40-44(62)52-35(27-28-48)42(60)54-37(31-39(58)59)46(64)65-33(3)41(45(63)53-36(43(61)56-40)30-34-24-20-19-21-25-34)55-38(57)26-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-23-29-51-47(49)50/h19-21,24-25,32-33,35-37,40-41H,4-18,22-23,26-31,48H2,1-3H3,(H,52,62)(H,53,63)(H,54,60)(H,55,57)(H,56,61)(H,58,59)(H4,49,50,51) |
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Synonyms | Value | Source |
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2-[6-(2-Aminoethyl)-12-benzyl-9-(butan-2-yl)-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetate | Generator |
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Chemical Formula | C47H79N9O9 |
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Average Mass | 914.2030 Da |
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Monoisotopic Mass | 913.60008 Da |
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IUPAC Name | 2-[6-(2-aminoethyl)-12-benzyl-9-(butan-2-yl)-15-(19-carbamimidamidononadecanamido)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid |
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Traditional Name | [6-(2-aminoethyl)-12-benzyl-15-(19-carbamimidamidononadecanamido)-16-methyl-2,5,8,11,14-pentaoxo-9-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)CCCCCCCCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(CC(O)=O)NC(=O)C(CCN)NC1=O |
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InChI Identifier | InChI=1S/C47H79N9O9/c1-4-32(2)40-44(62)52-35(27-28-48)42(60)54-37(31-39(58)59)46(64)65-33(3)41(45(63)53-36(43(61)56-40)30-34-24-20-19-21-25-34)55-38(57)26-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-23-29-51-47(49)50/h19-21,24-25,32-33,35-37,40-41H,4-18,22-23,26-31,48H2,1-3H3,(H,52,62)(H,53,63)(H,54,60)(H,55,57)(H,56,61)(H,58,59)(H4,49,50,51) |
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InChI Key | BASKMSALPGCWIZ-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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Peptidomimetics |
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Sub Class | Depsipeptides |
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Direct Parent | Cyclic depsipeptides |
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Alternative Parents | |
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Substituents | - Cyclic depsipeptide
- Macrolide lactam
- Alpha-amino acid ester
- Macrolactam
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty amide
- N-acyl-amine
- Benzenoid
- Fatty acyl
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Lactone
- Lactam
- Carboxylic acid ester
- Guanidine
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboximidamide
- Carboxylic acid derivative
- Carboxylic acid
- Primary amine
- Organic oxygen compound
- Organopnictogen compound
- Amine
- Imine
- Organic oxide
- Primary aliphatic amine
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- Organic nitrogen compound
- Organooxygen compound
- 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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