Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 19:08:33 UTC |
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Updated at | 2022-09-08 19:08:33 UTC |
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NP-MRD ID | NP0272498 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,6r,7s,10s,13r,16r,21as)-16-benzyl-3-[(2s)-butan-2-yl]-1,8-dihydroxy-10,13-diisopropyl-7,12-dimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-4,11,14,17-tetrone |
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Description | (3S,6R,7S,10S,13R,16R,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-1,8-dihydroxy-7,12-dimethyl-6-(pent-4-yn-1-yl)-10,13-bis(propan-2-yl)-3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-4,11,14,17-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. Based on a literature review very few articles have been published on (3S,6R,7S,10S,13R,16R,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-1,8-dihydroxy-7,12-dimethyl-6-(pent-4-yn-1-yl)-10,13-bis(propan-2-yl)-3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-4,11,14,17-tetrone. |
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Structure | CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@@H](C)[C@@H](CCCC#C)OC1=O)C(C)C InChI=1S/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31+,32-,33-,34+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H58N4O8 |
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Average Mass | 722.9240 Da |
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Monoisotopic Mass | 722.42546 Da |
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IUPAC Name | (3S,6R,7S,10S,13R,16R,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-1,8-dihydroxy-7,12-dimethyl-6-(pent-4-yn-1-yl)-10,13-bis(propan-2-yl)-3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-4,11,14,17-tetrone |
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Traditional Name | (3S,6R,7S,10S,13R,16R,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-1,8-dihydroxy-10,13-diisopropyl-7,12-dimethyl-6-(pent-4-yn-1-yl)-3H,6H,7H,10H,13H,16H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-4,11,14,17-tetrone |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@@H](C)[C@@H](CCCC#C)OC1=O)C(C)C |
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InChI Identifier | InChI=1S/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31+,32-,33-,34+/m0/s1 |
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InChI Key | ZSVZJFSZXRBSGU-YAVWMIIDSA-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
- Macrolide
- Macrolactam
- Alpha-amino acid ester
- Alpha-amino acid or derivatives
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Cyclic carboximidic acid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Acetylide
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- 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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