| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 20:04:50 UTC |
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| Updated at | 2022-09-11 20:04:50 UTC |
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| NP-MRD ID | NP0319176 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2r,3r,6r,7r,10r)-2-ethyl-1-hydroxy-6-methyl-10-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0³,⁷]hexadecane-5,8,16-trione |
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| Description | (1R,2R,3R,6R,7R,10R)-2-ethyl-1-hydroxy-6-methyl-10-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0³,⁷]Hexadecane-5,8,16-trione belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH. (1r,2r,3r,6r,7r,10r)-2-ethyl-1-hydroxy-6-methyl-10-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0³,⁷]hexadecane-5,8,16-trione is found in Stemona tuberosa. Based on a literature review very few articles have been published on (1R,2R,3R,6R,7R,10R)-2-ethyl-1-hydroxy-6-methyl-10-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0³,⁷]Hexadecane-5,8,16-trione. |
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| Structure | CC[C@@H]1[C@H]2OC(=O)[C@H](C)[C@H]2C(=O)C[C@H]([C@H]2C[C@@H](C)C(=O)O2)N2CCCC[C@]1(O)C2=O InChI=1S/C22H31NO7/c1-4-13-18-17(12(3)20(26)30-18)15(24)10-14(16-9-11(2)19(25)29-16)23-8-6-5-7-22(13,28)21(23)27/h11-14,16-18,28H,4-10H2,1-3H3/t11-,12-,13-,14-,16-,17+,18-,22-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C22H31NO7 |
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| Average Mass | 421.4900 Da |
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| Monoisotopic Mass | 421.21005 Da |
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| IUPAC Name | (1R,2R,3R,6R,7R,10R)-2-ethyl-1-hydroxy-6-methyl-10-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0^{3,7}]hexadecane-5,8,16-trione |
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| Traditional Name | (1R,2R,3R,6R,7R,10R)-2-ethyl-1-hydroxy-6-methyl-10-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0^{3,7}]hexadecane-5,8,16-trione |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@@H]1[C@H]2OC(=O)[C@H](C)[C@H]2C(=O)C[C@H]([C@H]2C[C@@H](C)C(=O)O2)N2CCCC[C@]1(O)C2=O |
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| InChI Identifier | InChI=1S/C22H31NO7/c1-4-13-18-17(12(3)20(26)30-18)15(24)10-14(16-9-11(2)19(25)29-16)23-8-6-5-7-22(13,28)21(23)27/h11-14,16-18,28H,4-10H2,1-3H3/t11-,12-,13-,14-,16-,17+,18-,22-/m1/s1 |
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| InChI Key | IOWYJOAVWWYTFW-UWCKOGLMSA-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 caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Lactams |
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| Sub Class | Caprolactams |
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| Direct Parent | Caprolactams |
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| Alternative Parents | |
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| Substituents | - Caprolactam
- Azepane
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary carboxylic acid amide
- Tertiary alcohol
- Carboxamide group
- Carboxylic acid ester
- Ketone
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- 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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