Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 19:52:31 UTC |
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Updated at | 2022-09-09 19:52:31 UTC |
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NP-MRD ID | NP0289603 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,6s,9s,16s,21s,21as)-3,9-dibenzyl-16-[(2r)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,21-trimethyl-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone |
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Description | (3S,6S,9S,16S,21S,21aS)-3,9-dibenzyl-16-[(2R)-butan-2-yl]-1,10-dihydroxy-5,8,21-trimethyl-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-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. (3s,6s,9s,16s,21s,21as)-3,9-dibenzyl-16-[(2r)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,21-trimethyl-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone is found in Beauveria felina. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on (3S,6S,9S,16S,21S,21aS)-3,9-dibenzyl-16-[(2R)-butan-2-yl]-1,10-dihydroxy-5,8,21-trimethyl-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone (PMID: 36115691) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692). |
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Structure | CC[C@@H](C)[C@@H]1OC(=O)CCN=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2[C@@H](C)CCN2C1=O InChI=1S/C40H55N5O7/c1-8-26(4)35-40(51)45-22-20-27(5)34(45)37(48)42-30(23-28-15-11-9-12-16-28)38(49)44(7)33(25(2)3)39(50)43(6)31(24-29-17-13-10-14-18-29)36(47)41-21-19-32(46)52-35/h9-18,25-27,30-31,33-35H,8,19-24H2,1-7H3,(H,41,47)(H,42,48)/t26-,27+,30+,31+,33+,34+,35+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H55N5O7 |
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Average Mass | 717.9080 Da |
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Monoisotopic Mass | 717.41015 Da |
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IUPAC Name | (3S,6S,9S,16S,21S,21aS)-3,9-dibenzyl-16-[(2R)-butan-2-yl]-1,10-dihydroxy-5,8,21-trimethyl-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone |
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Traditional Name | (3S,6S,9S,16S,21S,21aS)-3,9-dibenzyl-16-[(2R)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,21-trimethyl-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)[C@@H]1OC(=O)CCN=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2[C@@H](C)CCN2C1=O |
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InChI Identifier | InChI=1S/C40H55N5O7/c1-8-26(4)35-40(51)45-22-20-27(5)34(45)37(48)42-30(23-28-15-11-9-12-16-28)38(49)44(7)33(25(2)3)39(50)43(6)31(24-29-17-13-10-14-18-29)36(47)41-21-19-32(46)52-35/h9-18,25-27,30-31,33-35H,8,19-24H2,1-7H3,(H,41,47)(H,42,48)/t26-,27+,30+,31+,33+,34+,35+/m1/s1 |
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InChI Key | TUVXDKZMIOFAIS-LUDOMLSISA-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
- Macrolide lactam
- Macrolide
- Macrolactam
- Alpha-amino acid or derivatives
- Benzenoid
- Monocyclic benzene moiety
- Cyclic carboximidic acid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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