Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 13:23:30 UTC |
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Updated at | 2022-09-12 13:23:30 UTC |
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NP-MRD ID | NP0329207 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-{1-[7-(acetyloxy)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]ethyl}ethanimidic acid |
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Description | N-{1-[5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl}ethanimidic acid belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. n-{1-[7-(acetyloxy)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]ethyl}ethanimidic acid is found in Holarrhena pubescens. N-{1-[5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl}ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(NC(C)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC(C)=O InChI=1S/C25H41NO3/c1-15(26-16(2)27)21-8-9-22-20-7-6-18-14-19(29-17(3)28)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3,(H,26,27) |
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Synonyms | Value | Source |
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N-{1-[5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]ethyl}ethanimidate | Generator | N-{1-[5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethyl}ethanimidate | Generator |
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Chemical Formula | C25H41NO3 |
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Average Mass | 403.6070 Da |
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Monoisotopic Mass | 403.30864 Da |
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IUPAC Name | 14-(1-acetamidoethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetate |
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Traditional Name | 14-(1-acetamidoethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(NC(C)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC(C)=O |
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InChI Identifier | InChI=1S/C25H41NO3/c1-15(26-16(2)27)21-8-9-22-20-7-6-18-14-19(29-17(3)28)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3,(H,26,27) |
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InChI Key | JRMQHVWVFCDIOA-UHFFFAOYSA-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 azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. |
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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 | Azasteroids and derivatives |
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Direct Parent | Azasteroids and derivatives |
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Alternative Parents | |
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Substituents | - 22-azasteroid
- Steroid ester
- Pregnane-skeleton
- Pregnane-type alkaloid
- Steroidal alkaloid
- Azasteroid
- Alkaloid or derivatives
- Carboxylic acid ester
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- 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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