Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:23:18 UTC |
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Updated at | 2022-09-12 00:23:18 UTC |
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NP-MRD ID | NP0321919 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,4ar,4bs,8r,8ar,10ar)-8-ethenyl-1,1,4a-trimethyl-7-methylidene-decahydro-2h-phenanthren-2-ol |
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Description | (2S,4aR,4bS,8R,8aR,10aR)-8-ethenyl-1,1,4a-trimethyl-7-methylidene-tetradecahydrophenanthren-2-ol belongs to the class of organic compounds known as 3-beta-hydroxysteroids. These are steroids carrying a beta-hydroxyl group at the 3-position of the steroid backbone. (2s,4ar,4bs,8r,8ar,10ar)-8-ethenyl-1,1,4a-trimethyl-7-methylidene-decahydro-2h-phenanthren-2-ol is found in Chrozophora oblongifolia. Based on a literature review very few articles have been published on (2S,4aR,4bS,8R,8aR,10aR)-8-ethenyl-1,1,4a-trimethyl-7-methylidene-tetradecahydrophenanthren-2-ol. |
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Structure | CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCC(=C)[C@H](C=C)[C@@H]3CC[C@@H]12 InChI=1S/C20H32O/c1-6-14-13(2)7-9-16-15(14)8-10-17-19(3,4)18(21)11-12-20(16,17)5/h6,14-18,21H,1-2,7-12H2,3-5H3/t14-,15-,16-,17-,18-,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O |
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Average Mass | 288.4750 Da |
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Monoisotopic Mass | 288.24532 Da |
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IUPAC Name | (2S,4aR,4bS,8R,8aR,10aR)-8-ethenyl-1,1,4a-trimethyl-7-methylidene-tetradecahydrophenanthren-2-ol |
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Traditional Name | (2S,4aR,4bS,8R,8aR,10aR)-8-ethenyl-1,1,4a-trimethyl-7-methylidene-decahydro-2H-phenanthren-2-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCC(=C)[C@H](C=C)[C@@H]3CC[C@@H]12 |
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InChI Identifier | InChI=1S/C20H32O/c1-6-14-13(2)7-9-16-15(14)8-10-17-19(3,4)18(21)11-12-20(16,17)5/h6,14-18,21H,1-2,7-12H2,3-5H3/t14-,15-,16-,17-,18-,20+/m0/s1 |
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InChI Key | CTMIXNAAFVMFQA-XUBKROCYSA-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 3-beta-hydroxysteroids. These are steroids carrying a beta-hydroxyl group at the 3-position of the steroid backbone. |
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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 | Hydroxysteroids |
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Direct Parent | 3-beta-hydroxysteroids |
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Alternative Parents | |
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Substituents | - Cleistanthane diterpenoid
- Diterpenoid
- 3-beta-hydroxysteroid
- Phenanthrene
- Hydrophenanthrene
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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