Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 22:19:10 UTC |
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Updated at | 2022-09-07 22:19:11 UTC |
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NP-MRD ID | NP0257243 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,6b,10-trihydroxy-4,4,6a,8,11b-pentamethyl-dodecahydrocyclohexa[a]fluoren-7-one |
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Description | 3,6B,10-trihydroxy-4,4,6a,8,11b-pentamethyl-hexadecahydro-1H-cyclohexa[a]fluoren-7-one belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 3,6b,10-trihydroxy-4,4,6a,8,11b-pentamethyl-dodecahydrocyclohexa[a]fluoren-7-one is found in Dasyscyphella nivea. 3,6B,10-trihydroxy-4,4,6a,8,11b-pentamethyl-hexadecahydro-1H-cyclohexa[a]fluoren-7-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(O)C2CC3C(C)(CCC4C(C)(C)C(O)CCC34C)C2(O)C1=O InChI=1S/C22H36O4/c1-12-10-14(23)13-11-16-20(4)8-7-17(24)19(2,3)15(20)6-9-21(16,5)22(13,26)18(12)25/h12-17,23-24,26H,6-11H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H36O4 |
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Average Mass | 364.5260 Da |
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Monoisotopic Mass | 364.26136 Da |
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IUPAC Name | 5,11,15-trihydroxy-2,6,6,10,13-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadecan-12-one |
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Traditional Name | 5,11,15-trihydroxy-2,6,6,10,13-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadecan-12-one |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(O)C2CC3C(C)(CCC4C(C)(C)C(O)CCC34C)C2(O)C1=O |
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InChI Identifier | InChI=1S/C22H36O4/c1-12-10-14(23)13-11-16-20(4)8-7-17(24)19(2,3)15(20)6-9-21(16,5)22(13,26)18(12)25/h12-17,23-24,26H,6-11H2,1-5H3 |
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InChI Key | BAEMUVUHSXFRBX-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 tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Tertiary alcohols |
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Alternative Parents | |
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Substituents | - Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Polyol
- Organic oxide
- Hydrocarbon derivative
- 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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