| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 08:57:44 UTC |
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| Updated at | 2022-09-12 08:57:44 UTC |
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| NP-MRD ID | NP0326909 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 16-benzyl-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-pentyl-3,19-bis(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone |
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| Description | 16-Benzyl-3,19-bis(butan-2-yl)-1,4,11-trihydroxy-10,10,15-trimethyl-9-pentyl-13-(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone 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. Based on a literature review very few articles have been published on 16-benzyl-3,19-bis(butan-2-yl)-1,4,11-trihydroxy-10,10,15-trimethyl-9-pentyl-13-(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone. |
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| Structure | CCCCCC1OC(=O)CN=C(O)C(N=C(O)C2CCCN2C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(N=C(O)C1(C)C)C(C)C)C(C)CC)C(C)CC InChI=1S/C44H69N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h15,17-18,20-21,27-29,31-33,35-37H,11-14,16,19,22-26H2,1-10H3,(H,45,52)(H,46,51)(H,47,56) |
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| Synonyms | Not Available |
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| Chemical Formula | C44H69N5O9 |
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| Average Mass | 812.0620 Da |
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| Monoisotopic Mass | 811.50953 Da |
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| IUPAC Name | 16-benzyl-3,19-bis(butan-2-yl)-1,4,11-trihydroxy-10,10,15-trimethyl-9-pentyl-13-(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone |
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| Traditional Name | 16-benzyl-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-pentyl-3,19-bis(sec-butyl)-3H,6H,9H,13H,16H,19H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCC1OC(=O)CN=C(O)C(N=C(O)C2CCCN2C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(N=C(O)C1(C)C)C(C)C)C(C)CC)C(C)CC |
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| InChI Identifier | InChI=1S/C44H69N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h15,17-18,20-21,27-29,31-33,35-37H,11-14,16,19,22-26H2,1-10H3,(H,45,52)(H,46,51)(H,47,56) |
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| InChI Key | GYGCRMRQSIJOON-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
- Macrolide
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Cyclic carboximidic acid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Carbonyl group
- Organic oxide
- Organic nitrogen compound
- Organooxygen compound
- 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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