Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:20:39 UTC |
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Updated at | 2022-09-11 03:20:39 UTC |
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NP-MRD ID | NP0309052 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,12r,13s,14s,15s)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-15-{[(2z)-2-methylbut-2-enoyl]oxy}-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl (2z)-2-methylbut-2-enoate |
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Description | 142674-82-6 Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 142674-82-6. |
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Structure | COC1=C(OC)[C@@]23COC4=C5OCOC5=CC([C@H](OC(=O)C(\C)=C/C)[C@H](C)[C@](C)(O)[C@@H](OC(=O)C(\C)=C/C)C2=CC1=O)=C34 InChI=1S/C32H36O11/c1-9-15(3)29(34)42-23-17(5)31(6,36)27(43-30(35)16(4)10-2)19-12-20(33)24(37-7)28(38-8)32(19)13-39-26-22(32)18(23)11-21-25(26)41-14-40-21/h9-12,17,23,27,36H,13-14H2,1-8H3/b15-9-,16-10-/t17-,23+,27-,31-,32-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H36O11 |
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Average Mass | 596.6290 Da |
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Monoisotopic Mass | 596.22576 Da |
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IUPAC Name | (1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-15-{[(2Z)-2-methylbut-2-enoyl]oxy}-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4,9,11(21),16,19-pentaen-12-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-15-{[(2Z)-2-methylbut-2-enoyl]oxy}-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4,9,11(21),16,19-pentaen-12-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)[C@@]23COC4=C5OCOC5=CC([C@H](OC(=O)C(\C)=C/C)[C@H](C)[C@](C)(O)[C@@H](OC(=O)C(\C)=C/C)C2=CC1=O)=C34 |
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InChI Identifier | InChI=1S/C32H36O11/c1-9-15(3)29(34)42-23-17(5)31(6,36)27(43-30(35)16(4)10-2)19-12-20(33)24(37-7)28(38-8)32(19)13-39-26-22(32)18(23)11-21-25(26)41-14-40-21/h9-12,17,23,27,36H,13-14H2,1-8H3/b15-9-,16-10-/t17-,23+,27-,31-,32-/m0/s1 |
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InChI Key | ZSODSWLIDALHEY-YMIPGLTLSA-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Coumaran
- Alkyl aryl ether
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Benzenoid
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Ether
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen 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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