Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 18:14:27 UTC |
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Updated at | 2022-09-05 18:14:27 UTC |
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NP-MRD ID | NP0217785 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,2-bis(acetyloxy)-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1h,2h,3h,5h,6h,6ah,11h,11ah-phenanthro[3,2-b]furan-3-yl acetate |
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Description | 3,5-Bis(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-12(16),13-dien-4-yl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 3,5-Bis(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-12(16),13-dien-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1C(OC(C)=O)C(C)(C)C2(O)CCC3C(CC4=C(C=CO4)C3=O)C2(C)C1OC(C)=O InChI=1S/C25H32O9/c1-12(26)32-20-21(33-13(2)27)23(4,5)25(30)9-7-15-17(24(25,6)22(20)34-14(3)28)11-18-16(19(15)29)8-10-31-18/h8,10,15,17,20-22,30H,7,9,11H2,1-6H3 |
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Synonyms | Value | Source |
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3,5-Bis(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-oxo-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-12(16),13-dien-4-yl acetic acid | Generator | 3,5-Bis(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-12(16),13-dien-4-yl acetic acid | Generator |
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Chemical Formula | C25H32O9 |
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Average Mass | 476.5220 Da |
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Monoisotopic Mass | 476.20463 Da |
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IUPAC Name | 3,4-bis(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-12(16),13-dien-5-yl acetate |
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Traditional Name | 3,4-bis(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-12(16),13-dien-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1C(OC(C)=O)C(C)(C)C2(O)CCC3C(CC4=C(C=CO4)C3=O)C2(C)C1OC(C)=O |
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InChI Identifier | InChI=1S/C25H32O9/c1-12(26)32-20-21(33-13(2)27)23(4,5)25(30)9-7-15-17(24(25,6)22(20)34-14(3)28)11-18-16(19(15)29)8-10-31-18/h8,10,15,17,20-22,30H,7,9,11H2,1-6H3 |
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InChI Key | SJZIFWGVHGVKAH-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | |
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Substituents | - Naphthofuran
- Benzofuran
- Tricarboxylic acid or derivatives
- Aryl ketone
- Aryl alkyl ketone
- Cyclitol or derivatives
- Tertiary alcohol
- Furan
- Cyclic alcohol
- Heteroaromatic compound
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Carbonyl group
- 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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