Record Information |
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Version | 2.0 |
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Created at | 2022-04-29 01:57:42 UTC |
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Updated at | 2022-04-29 01:57:42 UTC |
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NP-MRD ID | NP0080978 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 17beta,20beta-Epoxy-23,24-dimethylcholest-5-ene-3beta,22-diol 3beta,22-diacetate |
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Description | (1S,2S,3R)-1-[(1'S,2S,2'R,3S,5'S,10'R,11'S,15'S)-5'-(acetyloxy)-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan]-7'-en-3-yl]-2,3,4-trimethylpentyl acetate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 17beta,20beta-Epoxy-23,24-dimethylcholest-5-ene-3beta,22-diol 3beta,22-diacetate is found in Sarcophyton crassocaule. Based on a literature review very few articles have been published on (1S,2S,3R)-1-[(1'S,2S,2'R,3S,5'S,10'R,11'S,15'S)-5'-(acetyloxy)-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan]-7'-en-3-yl]-2,3,4-trimethylpentyl acetate. |
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Structure | CC(C)[C@@H](C)[C@H](C)[C@H](OC(C)=O)[C@]1(C)O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O InChI=1S/C33H52O5/c1-19(2)20(3)21(4)29(37-23(6)35)32(9)33(38-32)17-14-28-26-11-10-24-18-25(36-22(5)34)12-15-30(24,7)27(26)13-16-31(28,33)8/h10,19-21,25-29H,11-18H2,1-9H3/t20-,21+,25+,26-,27+,28+,29+,30+,31+,32+,33+/m1/s1 |
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Synonyms | Value | Source |
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(1S,2S,3R)-1-[(1's,2S,2'r,3S,5's,10'r,11's,15's)-5'-(Acetyloxy)-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecan]-7'-en-3-yl]-2,3,4-trimethylpentyl acetic acid | Generator |
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Chemical Formula | C33H52O5 |
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Average Mass | 528.7740 Da |
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Monoisotopic Mass | 528.38147 Da |
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IUPAC Name | (1S,2S,3R)-1-[(1'S,2S,2'R,3S,5'S,10'R,11'S,15'S)-5'-(acetyloxy)-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-7'-en-3-yl]-2,3,4-trimethylpentyl acetate |
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Traditional Name | (1S,2S,3R)-1-[(1'S,2S,2'R,3S,5'S,10'R,11'S,15'S)-5'-(acetyloxy)-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-7'-en-3-yl]-2,3,4-trimethylpentyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H](C)[C@H](C)[C@H](OC(C)=O)[C@]1(C)O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O |
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InChI Identifier | InChI=1S/C33H52O5/c1-19(2)20(3)21(4)29(37-23(6)35)32(9)33(38-32)17-14-28-26-11-10-24-18-25(36-22(5)34)12-15-30(24,7)27(26)13-16-31(28,33)8/h10,19-21,25-29H,11-18H2,1-9H3/t20-,21+,25+,26-,27+,28+,29+,30+,31+,32+,33+/m1/s1 |
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InChI Key | BXRVOAVGZJVGNJ-JAWVTSFWSA-N |
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Experimental Spectra |
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| Not Available |
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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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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Chemical Shift Submissions |
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| Not Available |
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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 steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
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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 | Steroid esters |
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Direct Parent | Steroid esters |
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Alternative Parents | |
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Substituents | - Steroid ester
- Delta-5-steroid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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