Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 01:44:40 UTC |
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Updated at | 2022-09-07 01:44:40 UTC |
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NP-MRD ID | NP0241615 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone |
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Description | 3,9-Dibenzyl-1,10-dihydroxy-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,15H,17H,18H,20H,21H,22H,22aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-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. 3,9-Dibenzyl-1,10-dihydroxy-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,15H,17H,18H,20H,21H,22H,22aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)CC1OC(=O)CCCNC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48) |
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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 | 3,9-dibenzyl-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-icosahydro-1H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone |
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Traditional Name | 3,9-dibenzyl-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-dodecahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC1OC(=O)CCCNC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O |
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InChI Identifier | InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48) |
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InChI Key | HCOTXJLNZFZNAB-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
- Macrolactam
- Macrolide
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen 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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