Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 07:06:11 UTC |
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Updated at | 2022-09-04 07:06:11 UTC |
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NP-MRD ID | NP0190433 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydropicene-3,14-dione |
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Description | 4,4A,6b,8a,11,11,12b,14a-octamethyl-docosahydropicene-3,14-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydropicene-3,14-dione is found in Drypetes gossweileri. 4,4A,6b,8a,11,11,12b,14a-octamethyl-docosahydropicene-3,14-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(=O)CCC2C1(C)CCC1C3(C)CCC4(C)CCC(C)(C)CC4C3(C)CC(=O)C21C InChI=1S/C30H48O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(6)16-15-26(4)14-13-25(2,3)17-23(26)29(28,7)18-24(32)30(21,22)8/h19,21-23H,9-18H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O2 |
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Average Mass | 440.7120 Da |
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Monoisotopic Mass | 440.36543 Da |
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IUPAC Name | 4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicene-3,14-dione |
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Traditional Name | 4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydropicene-3,14-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1C(=O)CCC2C1(C)CCC1C3(C)CCC4(C)CCC(C)(C)CC4C3(C)CC(=O)C21C |
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InChI Identifier | InChI=1S/C30H48O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(6)16-15-26(4)14-13-25(2,3)17-23(26)29(28,7)18-24(32)30(21,22)8/h19,21-23H,9-18H2,1-8H3 |
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InChI Key | KRAXVKNLVSFKDW-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
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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