Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 17:36:13 UTC |
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Updated at | 2022-09-08 17:36:13 UTC |
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NP-MRD ID | NP0271344 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl octacosanoate |
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Description | Octacosanoic acid lupa-20(29)-ene-3beta-yl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl octacosanoate is found in Pyrus pyrifolia. Based on a literature review very few articles have been published on Octacosanoic acid lupa-20(29)-ene-3beta-yl ester. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(C)=C)C1(C)C InChI=1S/C58H104O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-52(59)60-51-40-42-56(7)49(54(51,4)5)39-43-58(9)50(56)37-36-48-53-47(46(2)3)38-41-55(53,6)44-45-57(48,58)8/h47-51,53H,2,10-45H2,1,3-9H3/t47-,48+,49-,50+,51-,53+,55+,56-,57+,58+/m0/s1 |
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Synonyms | Value | Source |
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Octacosanoate lupa-20(29)-ene-3b-yl ester | Generator | Octacosanoate lupa-20(29)-ene-3beta-yl ester | Generator | Octacosanoate lupa-20(29)-ene-3β-yl ester | Generator | Octacosanoic acid lupa-20(29)-ene-3b-yl ester | Generator | Octacosanoic acid lupa-20(29)-ene-3β-yl ester | Generator |
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Chemical Formula | C58H104O2 |
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Average Mass | 833.4680 Da |
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Monoisotopic Mass | 832.80363 Da |
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IUPAC Name | (1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl octacosanoate |
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Traditional Name | (1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl octacosanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(C)=C)C1(C)C |
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InChI Identifier | InChI=1S/C58H104O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-52(59)60-51-40-42-56(7)49(54(51,4)5)39-43-58(9)50(56)37-36-48-53-47(46(2)3)38-41-55(53,6)44-45-57(48,58)8/h47-51,53H,2,10-45H2,1,3-9H3/t47-,48+,49-,50+,51-,53+,55+,56-,57+,58+/m0/s1 |
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InChI Key | DHPRYXLERMBQKN-OICUFWFSSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | 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 triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Steroid
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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