Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 04:15:03 UTC |
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Updated at | 2022-09-12 04:15:04 UTC |
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NP-MRD ID | NP0324275 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4r,4as,6as,6br,8s,8as,12ar,12bs,14as,14bs)-8-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1h-picen-3-one |
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Description | (4R,4aS,6aS,6bR,8S,8aS,12aR,12bS,14aS,14bS)-8-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (4r,4as,6as,6br,8s,8as,12ar,12bs,14as,14bs)-8-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1h-picen-3-one is found in Pachysandra terminalis. Based on a literature review very few articles have been published on (4R,4aS,6aS,6bR,8S,8aS,12aR,12bS,14aS,14bS)-8-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one. |
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Structure | C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3CC(C)(C)CC[C@]3(C)[C@@H](O)C[C@]12C InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23-,24-,26+,27-,28-,29-,30+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H50O2 |
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Average Mass | 442.7280 Da |
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Monoisotopic Mass | 442.38108 Da |
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IUPAC Name | (4R,4aS,6aS,6bR,8S,8aS,12aR,12bS,14aS,14bS)-8-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one |
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Traditional Name | (4R,4aS,6aS,6bR,8S,8aS,12aR,12bS,14aS,14bS)-8-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1H-picen-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3CC(C)(C)CC[C@]3(C)[C@@H](O)C[C@]12C |
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InChI Identifier | InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23-,24-,26+,27-,28-,29-,30+/m0/s1 |
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InChI Key | GGDFIZOYFMCDQU-UFGRMLNKSA-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
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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