Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 10:23:07 UTC |
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Updated at | 2022-09-05 10:23:07 UTC |
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NP-MRD ID | NP0211910 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3-hydroxy-3a,3b,6,9a-tetramethyl-7-oxo-3h,4h,5h,5ah,8h,9h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-6-yl}methyl acetate |
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Description | {12-Hydroxy-2,6,10,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-13-en-6-yl}methyl acetate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. {3-hydroxy-3a,3b,6,9a-tetramethyl-7-oxo-3h,4h,5h,5ah,8h,9h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-6-yl}methyl acetate is found in Commiphora kua. {12-Hydroxy-2,6,10,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-13-en-6-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1(C)C2CCC3(C)C(CCC4C=CC(O)C34C)C2(C)CCC1=O InChI=1S/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3 |
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Synonyms | Value | Source |
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{12-hydroxy-2,6,10,11-tetramethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-13-en-6-yl}methyl acetic acid | Generator | {12-hydroxy-2,6,10,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-6-yl}methyl acetic acid | Generator |
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Chemical Formula | C24H36O4 |
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Average Mass | 388.5480 Da |
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Monoisotopic Mass | 388.26136 Da |
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IUPAC Name | {12-hydroxy-2,6,10,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-6-yl}methyl acetate |
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Traditional Name | {12-hydroxy-2,6,10,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-6-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1(C)C2CCC3(C)C(CCC4C=CC(O)C34C)C2(C)CCC1=O |
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InChI Identifier | InChI=1S/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3 |
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InChI Key | DLHMIGHUNOKCMU-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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. |
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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 | Oxosteroids |
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Direct Parent | Oxosteroids |
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Alternative Parents | |
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Substituents | - 3-oxosteroid
- 15-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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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