Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 20:32:56 UTC |
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Updated at | 2022-09-11 20:32:56 UTC |
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NP-MRD ID | NP0319494 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7,8-dihydroxy-1-(6-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one |
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Description | 4,5-Dihydroxy-14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,9-dien-8-one belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 7,8-dihydroxy-1-(6-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one is found in Diaulula sandiegensis and Synoicum adareanum. 4,5-Dihydroxy-14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,9-dien-8-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCCC(C)(C)O)C1CCC2C3=CC(=O)C4=CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C27H42O4/c1-16(7-6-11-25(2,3)31)18-8-9-19-17-13-22(28)21-14-23(29)24(30)15-27(21,5)20(17)10-12-26(18,19)4/h13-14,16,18-20,23-24,29-31H,6-12,15H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H42O4 |
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Average Mass | 430.6290 Da |
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Monoisotopic Mass | 430.30831 Da |
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IUPAC Name | 4,5-dihydroxy-14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-8-one |
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Traditional Name | 4,5-dihydroxy-14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-8-one |
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CAS Registry Number | Not Available |
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SMILES | CC(CCCC(C)(C)O)C1CCC2C3=CC(=O)C4=CC(O)C(O)CC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C27H42O4/c1-16(7-6-11-25(2,3)31)18-8-9-19-17-13-22(28)21-14-23(29)24(30)15-27(21,5)20(17)10-12-26(18,19)4/h13-14,16,18-20,23-24,29-31H,6-12,15H2,1-5H3 |
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InChI Key | NKTPHQGGTBBIOB-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 cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Cholestane steroids |
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Direct Parent | Cholesterols and derivatives |
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Alternative Parents | |
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Substituents | - Cholesterol-skeleton
- 25-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 2-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 6-oxosteroid
- Delta-7-steroid
- Cyclohexenone
- Tertiary alcohol
- Ketone
- Secondary alcohol
- Organooxygen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- 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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