Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 03:28:15 UTC |
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Updated at | 2022-09-08 03:28:15 UTC |
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NP-MRD ID | NP0261113 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-[2-(2,2,5a-trimethyl-7-methylidene-3-oxo-hexahydro-1-benzoxepin-6-yl)ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-1-benzoxepin-3-one |
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Description | 6-[2-(2,2,5A-trimethyl-7-methylidene-3-oxo-decahydro-1-benzoxepin-6-yl)ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-[2-(2,2,5a-trimethyl-7-methylidene-3-oxo-hexahydro-1-benzoxepin-6-yl)ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-1-benzoxepin-3-one is found in Ptilocaulis spiculifer. 6-[2-(2,2,5A-trimethyl-7-methylidene-3-oxo-decahydro-1-benzoxepin-6-yl)ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CCC2OC(C)(C)C(=O)CCC2(C)C1(O)CCC1C(=C)CCC2OC(C)(C)C(=O)CCC12C InChI=1S/C30H48O5/c1-19-9-11-24-28(7,16-14-22(31)26(3,4)34-24)21(19)13-18-30(33)20(2)10-12-25-29(30,8)17-15-23(32)27(5,6)35-25/h20-21,24-25,33H,1,9-18H2,2-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O5 |
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Average Mass | 488.7090 Da |
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Monoisotopic Mass | 488.35017 Da |
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IUPAC Name | 6-[2-(2,2,5a-trimethyl-7-methylidene-3-oxo-decahydro-1-benzoxepin-6-yl)ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-one |
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Traditional Name | 6-[2-(2,2,5a-trimethyl-7-methylidene-3-oxo-hexahydro-1-benzoxepin-6-yl)ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-1-benzoxepin-3-one |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2OC(C)(C)C(=O)CCC2(C)C1(O)CCC1C(=C)CCC2OC(C)(C)C(=O)CCC12C |
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InChI Identifier | InChI=1S/C30H48O5/c1-19-9-11-24-28(7,16-14-22(31)26(3,4)34-24)21(19)13-18-30(33)20(2)10-12-25-29(30,8)17-15-23(32)27(5,6)35-25/h20-21,24-25,33H,1,9-18H2,2-8H3 |
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InChI Key | IFCHJVPYNAHAND-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
- Oxepane
- Cyclic alcohol
- Tertiary alcohol
- Ketone
- 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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