Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:39:21 UTC |
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Updated at | 2022-09-06 22:39:21 UTC |
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NP-MRD ID | NP0239133 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-hydroxy-18-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁶.0¹⁴,¹⁹]henicosan-5-one |
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Description | 1-Hydroxy-18-[1-hydroxy-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁶.0¹⁴,¹⁹]Henicosan-5-one belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 1-hydroxy-18-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁶.0¹⁴,¹⁹]henicosan-5-one is found in Kadsura coccinea, Schisandra chinensis and Schisandra propinqua. 1-Hydroxy-18-[1-hydroxy-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁶.0¹⁴,¹⁹]Henicosan-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C(O)C1OC(=O)C(C)=C1)C1CC2OC22C3CCC4C(C)(C)OC5CC(=O)OC45CC3(O)CCC12C InChI=1S/C29H40O8/c1-14-10-17(34-24(14)32)23(31)15(2)16-11-21-29(36-21)19-7-6-18-25(3,4)35-20-12-22(30)37-28(18,20)13-27(19,33)9-8-26(16,29)5/h10,15-21,23,31,33H,6-9,11-13H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H40O8 |
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Average Mass | 516.6310 Da |
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Monoisotopic Mass | 516.27232 Da |
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IUPAC Name | 1-hydroxy-18-[1-hydroxy-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁶.0¹⁴,¹⁹]henicosan-5-one |
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Traditional Name | 1-hydroxy-18-[1-hydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁶.0¹⁴,¹⁹]henicosan-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C(O)C1OC(=O)C(C)=C1)C1CC2OC22C3CCC4C(C)(C)OC5CC(=O)OC45CC3(O)CCC12C |
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InChI Identifier | InChI=1S/C29H40O8/c1-14-10-17(34-24(14)32)23(31)15(2)16-11-21-29(36-21)19-7-6-18-25(3,4)35-20-12-22(30)37-28(18,20)13-27(19,33)9-8-26(16,29)5/h10,15-21,23,31,33H,6-9,11-13H2,1-5H3 |
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InChI Key | NOPJKUNZSJEAIR-UHFFFAOYSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furofurans |
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Sub Class | Not Available |
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Direct Parent | Furofurans |
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Alternative Parents | |
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Substituents | - Furofuran
- 2-furanone
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Tertiary alcohol
- Tetrahydrofuran
- Enoate ester
- Lactone
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Organic oxygen 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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