Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 00:35:53 UTC |
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Updated at | 2022-09-06 00:35:53 UTC |
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NP-MRD ID | NP0222697 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,9s,10r)-6-hydroxy-10-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione |
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Description | (1S,9S,10R)-6-hydroxy-10-(3-hydroxy-3-methylbut-1-en-1-yl)-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]Heptadeca-3(8),4,6,12,16-pentaene-11,14-dione belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on (1S,9S,10R)-6-hydroxy-10-(3-hydroxy-3-methylbut-1-en-1-yl)-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]Heptadeca-3(8),4,6,12,16-pentaene-11,14-dione. |
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Structure | CC1=C[C@H]2C3=CC(O)=C(C)C=C3O[C@]3(C1)C(=O)C(C)=CC(=O)[C@]23\C=C\C(C)(C)O InChI=1S/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3/b7-6+/t17-,23-,24+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H26O5 |
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Average Mass | 394.4670 Da |
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Monoisotopic Mass | 394.17802 Da |
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IUPAC Name | (1S,9S,10R)-6-hydroxy-10-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione |
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Traditional Name | (1S,9S,10R)-6-hydroxy-10-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1=C[C@H]2C3=CC(O)=C(C)C=C3O[C@]3(C1)C(=O)C(C)=CC(=O)[C@]23\C=C\C(C)(C)O |
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InChI Identifier | InChI=1S/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3/b7-6+/t17-,23-,24+/m0/s1 |
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InChI Key | ZJBCEAAFFNQWIJ-BERPITCOSA-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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthenes |
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Alternative Parents | |
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Substituents | - Xanthene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Benzenoid
- Tertiary alcohol
- Ketone
- Oxacycle
- Ether
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Organic oxygen 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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