Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 21:27:25 UTC |
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Updated at | 2022-09-05 21:27:25 UTC |
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NP-MRD ID | NP0220208 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[(3as,5as,9as,9br,11r,11as)-11-hydroxy-9a,11a-dimethyl-3h,3ah,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone |
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Description | 1-[(1R,2S,7S,11S,15S,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-5,9,13-trien-14-yl]ethan-1-one belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. 1-[(3as,5as,9as,9br,11r,11as)-11-hydroxy-9a,11a-dimethyl-3h,3ah,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone is found in Raspailia agnata. Based on a literature review very few articles have been published on 1-[(1R,2S,7S,11S,15S,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-5,9,13-trien-14-yl]ethan-1-one. |
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Structure | CC(=O)C1=CC[C@H]2C3=CC[C@H]4C=CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C InChI=1S/C21H28O2/c1-13(22)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)18(15)12-19(23)21(16,17)3/h4,6,8-9,14,17-19,23H,5,7,10-12H2,1-3H3/t14-,17+,18+,19-,20+,21-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H28O2 |
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Average Mass | 312.4530 Da |
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Monoisotopic Mass | 312.20893 Da |
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IUPAC Name | 1-[(1R,2S,7S,11S,15S,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,9,13-trien-14-yl]ethan-1-one |
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Traditional Name | 1-[(1R,2S,7S,11S,15S,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,9,13-trien-14-yl]ethanone |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=CC[C@H]2C3=CC[C@H]4C=CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C |
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InChI Identifier | InChI=1S/C21H28O2/c1-13(22)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)18(15)12-19(23)21(16,17)3/h4,6,8-9,14,17-19,23H,5,7,10-12H2,1-3H3/t14-,17+,18+,19-,20+,21-/m1/s1 |
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InChI Key | POOPYLCCJAVEPI-AMXFCOLJSA-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 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the 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 | 20-oxosteroids |
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Alternative Parents | |
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Substituents | - 20-oxosteroid
- Androstane-skeleton
- Hydroxysteroid
- 12-hydroxysteroid
- Delta-7-steroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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