Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:35:14 UTC |
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Updated at | 2022-09-12 16:35:15 UTC |
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NP-MRD ID | NP0330837 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8-(1,5-dihydroxy-1-isopropyl-3a-methyl-hexahydroinden-5-yl)-1,3-dihydroxy-4,4,7a,10b-tetramethyl-octahydro-1h-indeno[5,4-b]oxepin-2-one |
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Description | 8-[1,5-Dihydroxy-3a-methyl-1-(propan-2-yl)-octahydro-1H-inden-5-yl]-1,3-dihydroxy-4,4,7a,10b-tetramethyl-dodecahydro-1H-indeno[5,4-b]oxepin-2-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 8-(1,5-dihydroxy-1-isopropyl-3a-methyl-hexahydroinden-5-yl)-1,3-dihydroxy-4,4,7a,10b-tetramethyl-octahydro-1h-indeno[5,4-b]oxepin-2-one is found in Callyspongia siphonella. 8-[1,5-Dihydroxy-3a-methyl-1-(propan-2-yl)-octahydro-1H-inden-5-yl]-1,3-dihydroxy-4,4,7a,10b-tetramethyl-dodecahydro-1H-indeno[5,4-b]oxepin-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1(O)CCC2(C)CC(O)(CCC12)C1CCC2C1(C)CCC1OC(C)(C)C(O)C(=O)C(O)C21C InChI=1S/C30H50O6/c1-17(2)30(35)15-14-26(5)16-29(34,13-10-18(26)30)20-9-8-19-27(20,6)12-11-21-28(19,7)24(33)22(31)23(32)25(3,4)36-21/h17-21,23-24,32-35H,8-16H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H50O6 |
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Average Mass | 506.7240 Da |
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Monoisotopic Mass | 506.36074 Da |
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IUPAC Name | 8-[1,5-dihydroxy-3a-methyl-1-(propan-2-yl)-octahydro-1H-inden-5-yl]-1,3-dihydroxy-4,4,7a,10b-tetramethyl-dodecahydro-1H-indeno[5,4-b]oxepin-2-one |
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Traditional Name | 8-(1,5-dihydroxy-1-isopropyl-3a-methyl-hexahydroinden-5-yl)-1,3-dihydroxy-4,4,7a,10b-tetramethyl-octahydro-1H-indeno[5,4-b]oxepin-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1(O)CCC2(C)CC(O)(CCC12)C1CCC2C1(C)CCC1OC(C)(C)C(O)C(=O)C(O)C21C |
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InChI Identifier | InChI=1S/C30H50O6/c1-17(2)30(35)15-14-26(5)16-29(34,13-10-18(26)30)20-9-8-19-27(20,6)12-11-21-28(19,7)24(33)22(31)23(32)25(3,4)36-21/h17-21,23-24,32-35H,8-16H2,1-7H3 |
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InChI Key | JQBHYIOSXAWFIN-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
- 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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