Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:34:56 UTC |
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Updated at | 2022-09-05 22:34:56 UTC |
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NP-MRD ID | NP0221096 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl}-2-methylbut-2-enimidic acid |
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Description | N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-5-yl}-2-methylbut-2-enimidic 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-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl}-2-methylbut-2-enimidic acid is found in Sarcococca saligna. N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-5-yl}-2-methylbut-2-enimidic acid is a very strong basic compound (based on its pKa). |
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Structure | CC=C(C)C(=O)NC1CCC2(C)C3CCC4(C)C(CCC4C3CCC2=C1)C(C)N(C)C InChI=1S/C28H46N2O/c1-8-18(2)26(31)29-21-13-15-27(4)20(17-21)9-10-22-24-12-11-23(19(3)30(6)7)28(24,5)16-14-25(22)27/h8,17,19,21-25H,9-16H2,1-7H3,(H,29,31) |
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Synonyms | Value | Source |
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N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-6-en-5-yl}-2-methylbut-2-enimidate | Generator | N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-yl}-2-methylbut-2-enimidate | Generator |
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Chemical Formula | C28H46N2O |
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Average Mass | 426.6890 Da |
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Monoisotopic Mass | 426.36101 Da |
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IUPAC Name | N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-yl}-2-methylbut-2-enamide |
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Traditional Name | N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-yl}-2-methylbut-2-enamide |
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CAS Registry Number | Not Available |
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SMILES | CC=C(C)C(=O)NC1CCC2(C)C3CCC4(C)C(CCC4C3CCC2=C1)C(C)N(C)C |
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InChI Identifier | InChI=1S/C28H46N2O/c1-8-18(2)26(31)29-21-13-15-27(4)20(17-21)9-10-22-24-12-11-23(19(3)30(6)7)28(24,5)16-14-25(22)27/h8,17,19,21-25H,9-16H2,1-7H3,(H,29,31) |
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InChI Key | PKBOVSZNYCEPIO-UHFFFAOYSA-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 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
- Pregnane-skeleton
- Pregnane-type alkaloid
- Steroidal alkaloid
- Azasteroid
- Delta-4-steroid
- Alkaloid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Carboximidic acid
- Carboximidic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen 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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