Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 14:12:35 UTC |
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Updated at | 2022-09-04 14:12:35 UTC |
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NP-MRD ID | NP0196178 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 17,19-dihydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15-trioxo-14-oxa-18-azapentacyclo[10.7.0.0¹,¹⁶.0³,¹¹.0⁴,⁸]nonadeca-3(11),18-dien-10-yl 2-methylpropanoate |
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Description | 17,19-Dihydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15-trioxo-14-oxa-18-azapentacyclo[10.7.0.0¹,¹⁶.0³,¹¹.0⁴,⁸]Nonadeca-3(11),18-dien-10-yl 2-methylpropanoate belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on 17,19-dihydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15-trioxo-14-oxa-18-azapentacyclo[10.7.0.0¹,¹⁶.0³,¹¹.0⁴,⁸]Nonadeca-3(11),18-dien-10-yl 2-methylpropanoate. |
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Structure | COCC1OC(=O)C2C(O)N=C(O)C22C(=O)C3=C(C(CC4(C)C3CCC4=O)OC(=O)C(C)C)C12C InChI=1S/C25H31NO9/c1-10(2)20(30)34-12-8-23(3)11(6-7-13(23)27)15-16(12)24(4)14(9-33-5)35-21(31)17-19(29)26-22(32)25(17,24)18(15)28/h10-12,14,17,19,29H,6-9H2,1-5H3,(H,26,32) |
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Synonyms | Value | Source |
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17,19-Dihydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15-trioxo-14-oxa-18-azapentacyclo[10.7.0.0,.0,.0,]nonadeca-3(11),18-dien-10-yl 2-methylpropanoic acid | Generator |
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Chemical Formula | C25H31NO9 |
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Average Mass | 489.5210 Da |
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Monoisotopic Mass | 489.19988 Da |
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IUPAC Name | 17,19-dihydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15-trioxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadeca-3(11),18-dien-10-yl 2-methylpropanoate |
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Traditional Name | 17,19-dihydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15-trioxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadeca-3(11),18-dien-10-yl 2-methylpropanoate |
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CAS Registry Number | Not Available |
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SMILES | COCC1OC(=O)C2C(O)N=C(O)C22C(=O)C3=C(C(CC4(C)C3CCC4=O)OC(=O)C(C)C)C12C |
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InChI Identifier | InChI=1S/C25H31NO9/c1-10(2)20(30)34-12-8-23(3)11(6-7-13(23)27)15-16(12)24(4)14(9-33-5)35-21(31)17-19(29)26-22(32)25(17,24)18(15)28/h10-12,14,17,19,29H,6-9H2,1-5H3,(H,26,32) |
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InChI Key | QLBVXPPJNPNFMF-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Delta valerolactones |
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Direct Parent | Delta valerolactones |
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Alternative Parents | |
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Substituents | - Delta_valerolactone
- Delta valerolactone
- 2-pyrrolidone
- Pyrrolidone
- Oxane
- Dicarboxylic acid or derivatives
- Pyrrolidine
- Secondary carboxylic acid amide
- Lactam
- Ketone
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Alkanolamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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