Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:46:37 UTC |
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Updated at | 2022-09-10 00:46:37 UTC |
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NP-MRD ID | NP0292989 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5as,6r,7r,9as)-6-{2-[(4ar,6r,8as)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4h-naphthalen-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-4h-1-benzoxepin-3-one |
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Description | Sodwanone H belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Sodwanone H. |
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Structure | C[C@@H]1CC[C@@H]2OC(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CCC1=C(C)C(=O)C[C@H]2C(C)(C)[C@H](O)CC[C@]12C InChI=1S/C30H48O4/c1-18-9-12-26-30(8,16-14-25(33)28(5,6)34-26)20(18)10-11-21-19(2)22(31)17-23-27(3,4)24(32)13-15-29(21,23)7/h18,20,23-24,26,32H,9-17H2,1-8H3/t18-,20-,23+,24-,26+,29-,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O4 |
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Average Mass | 472.7100 Da |
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Monoisotopic Mass | 472.35526 Da |
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IUPAC Name | (5aS,6R,7R,9aS)-6-{2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-one |
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Traditional Name | (5aS,6R,7R,9aS)-6-{2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-4H-1-benzoxepin-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC[C@@H]2OC(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CCC1=C(C)C(=O)C[C@H]2C(C)(C)[C@H](O)CC[C@]12C |
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InChI Identifier | InChI=1S/C30H48O4/c1-18-9-12-26-30(8,16-14-25(33)28(5,6)34-26)20(18)10-11-21-19(2)22(31)17-23-27(3,4)24(32)13-15-29(21,23)7/h18,20,23-24,26,32H,9-17H2,1-8H3/t18-,20-,23+,24-,26+,29-,30+/m1/s1 |
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InChI Key | LKIOGCBOOOKUTG-CCBATZBESA-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 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
- Cyclohexenone
- Oxepane
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Cyclic ketone
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- 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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