Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 05:16:44 UTC |
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Updated at | 2022-09-11 05:16:44 UTC |
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NP-MRD ID | NP0310162 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-(acetyloxy)-4b,8,8,10a-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthrene-2-carboxylate |
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Description | Methyl 4-(acetyloxy)-4b,8,8,10a-tetramethyl-1-oxo-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. It was first documented in 2022 (PMID: 36122165). Based on a literature review a significant number of articles have been published on methyl 4-(acetyloxy)-4b,8,8,10a-tetramethyl-1-oxo-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate (PMID: 36122164) (PMID: 36122163) (PMID: 36122162) (PMID: 36122161) (PMID: 36122160) (PMID: 36122159). |
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Structure | COC(=O)C1=CC(OC(C)=O)C2C3(C)CCCC(C)(C)C3CCC2(C)C1=O InChI=1S/C22H32O5/c1-13(23)27-15-12-14(19(25)26-6)18(24)22(5)11-8-16-20(2,3)9-7-10-21(16,4)17(15)22/h12,15-17H,7-11H2,1-6H3 |
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Synonyms | Value | Source |
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Methyl 4-(acetyloxy)-4b,8,8,10a-tetramethyl-1-oxo-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylic acid | Generator |
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Chemical Formula | C22H32O5 |
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Average Mass | 376.4930 Da |
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Monoisotopic Mass | 376.22497 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC(OC(C)=O)C2C3(C)CCCC(C)(C)C3CCC2(C)C1=O |
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InChI Identifier | InChI=1S/C22H32O5/c1-13(23)27-15-12-14(19(25)26-6)18(24)22(5)11-8-16-20(2,3)9-7-10-21(16,4)17(15)22/h12,15-17H,7-11H2,1-6H3 |
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InChI Key | CAVAWZWOSWUNGH-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 | Not Available |
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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 | - 17-oxosteroid
- Oxosteroid
- Hydrophenanthrene
- Phenanthrene
- Cyclohexenone
- Dicarboxylic acid or derivatives
- Methyl ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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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