| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 03:18:07 UTC |
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| Updated at | 2022-09-02 03:18:07 UTC |
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| NP-MRD ID | NP0147653 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | n-{5-benzyl-6,13,16,21-tetrahydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-3-hydroxy-2-methoxypropanimidic acid |
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| Description | N-[5-benzyl-2,8-bis(butan-2-yl)-6,13,16,21-tetrahydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-3-hydroxy-2-methoxypropanimidic 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. n-{5-benzyl-6,13,16,21-tetrahydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-3-hydroxy-2-methoxypropanimidic acid is found in Planktothrix agardhii. N-[5-benzyl-2,8-bis(butan-2-yl)-6,13,16,21-tetrahydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-3-hydroxy-2-methoxypropanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCC3=CC=C(O)C=C3)NC(=O)C(NC(=O)C(CO)OC)C(C)OC1=O)C2=O InChI=1S/C45H64N6O12/c1-8-25(3)36-45(61)63-27(5)37(49-41(57)34(24-52)62-7)42(58)46-31(20-17-28-15-18-30(53)19-16-28)39(55)47-32-21-22-35(54)51(43(32)59)38(26(4)9-2)44(60)50(6)33(40(56)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-54H,8-9,17,20-24H2,1-7H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57) |
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| Synonyms | | Value | Source |
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| N-[5-Benzyl-2,8-bis(butan-2-yl)-6,13,16,21-tetrahydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3-hydroxy-2-methoxypropanimidate | Generator |
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| Chemical Formula | C45H64N6O12 |
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| Average Mass | 881.0370 Da |
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| Monoisotopic Mass | 880.45822 Da |
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| IUPAC Name | N-[5-benzyl-2,8-bis(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-3-hydroxy-2-methoxypropanamide |
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| Traditional Name | N-{5-benzyl-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl}-3-hydroxy-2-methoxypropanamide |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCC3=CC=C(O)C=C3)NC(=O)C(NC(=O)C(CO)OC)C(C)OC1=O)C2=O |
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| InChI Identifier | InChI=1S/C45H64N6O12/c1-8-25(3)36-45(61)63-27(5)37(49-41(57)34(24-52)62-7)42(58)46-31(20-17-28-15-18-30(53)19-16-28)39(55)47-32-21-22-35(54)51(43(32)59)38(26(4)9-2)44(60)50(6)33(40(56)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-54H,8-9,17,20-24H2,1-7H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57) |
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| InChI Key | AQKSWWARSJIVMX-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 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
- Alpha-amino acid ester
- Macrolactam
- Alpha-amino acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Piperidinone
- Delta-lactam
- Phenol
- Monocyclic benzene moiety
- Piperidine
- Benzenoid
- Cyclic carboximidic acid
- Tertiary carboxylic acid amide
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Alkanolamine
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Carbonyl group
- Alcohol
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- 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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