Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 09:09:26 UTC |
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Updated at | 2022-09-12 09:09:27 UTC |
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NP-MRD ID | NP0327006 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol |
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Description | 1-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol is found in Laurencia viridis. 1-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)(O)C1CCC(C)(O1)C(O)CCC(=C)C1CCC2OC(CCC2(C)O1)C1(C)CCC(O1)C(C)(C)O InChI=1S/C30H52O7/c1-19(9-11-21(31)28(6)16-13-22(36-28)26(2,3)32)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)17-14-23(37-30)27(4,5)33/h20-25,31-33H,1,9-18H2,2-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H52O7 |
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Average Mass | 524.7390 Da |
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Monoisotopic Mass | 524.37130 Da |
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IUPAC Name | 1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol |
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Traditional Name | 1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)C1CCC(C)(O1)C(O)CCC(=C)C1CCC2OC(CCC2(C)O1)C1(C)CCC(O1)C(C)(C)O |
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InChI Identifier | InChI=1S/C30H52O7/c1-19(9-11-21(31)28(6)16-13-22(36-28)26(2,3)32)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)17-14-23(37-30)27(4,5)33/h20-25,31-33H,1,9-18H2,2-8H3 |
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InChI Key | PEIHPQOVFCWCMH-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Oxane
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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