Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 04:36:58 UTC |
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Updated at | 2022-09-12 04:36:58 UTC |
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NP-MRD ID | NP0324496 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,7s,9as,11as)-1-[1-(dimethylamino)ethyl]-n,n,9a,11a-tetramethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-amine |
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Description | N-methylpachysamine A 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. (1s,7s,9as,11as)-1-[1-(dimethylamino)ethyl]-n,n,9a,11a-tetramethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-amine is found in Sarcococca hookeriana. Based on a literature review very few articles have been published on N-methylpachysamine A. |
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Structure | CC([C@H]1CCC2C3CCC4C[C@H](CC[C@]4(C)C3CC[C@]12C)N(C)C)N(C)C InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17?,18?,19-,20?,21+,22?,23?,24-,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H46N2 |
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Average Mass | 374.6570 Da |
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Monoisotopic Mass | 374.36610 Da |
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IUPAC Name | (2S,5S,14S,15S)-14-[1-(dimethylamino)ethyl]-N,N,2,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-amine |
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Traditional Name | (2S,5S,14S,15S)-14-[1-(dimethylamino)ethyl]-N,N,2,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-amine |
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CAS Registry Number | Not Available |
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SMILES | CC([C@H]1CCC2C3CCC4C[C@H](CC[C@]4(C)C3CC[C@]12C)N(C)C)N(C)C |
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InChI Identifier | InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17?,18?,19-,20?,21+,22?,23?,24-,25+/m0/s1 |
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InChI Key | IHGKQRLXUYWOQB-NIWNDZFISA-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
- Steroidal alkaloid
- Pregnane-type alkaloid
- Azasteroid
- Alkaloid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- 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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