| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 20:34:00 UTC |
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| Updated at | 2022-09-02 20:34:01 UTC |
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| NP-MRD ID | NP0162214 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [7-(dimethylamino)-1-[1-(dimethylamino)ethyl]-9a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11a-yl]methanol |
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| Description | [5-(Dimethylamino)-14-[1-(dimethylamino)ethyl]-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-15-yl]methanol belongs to the class of organic compounds known as 18-hydroxysteroids. These are steroids carrying a hydroxyl group at the 18-position of the steroid backbone. [7-(dimethylamino)-1-[1-(dimethylamino)ethyl]-9a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11a-yl]methanol is found in Funtumia elastica, Holarrhena pubescens and Malouetia tamaquarina. [5-(Dimethylamino)-14-[1-(dimethylamino)ethyl]-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-15-yl]methanol is a very strong basic compound (based on its pKa). |
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| Structure | CC(C1CCC2C3CC=C4CC(CCC4(C)C3CCC12CO)N(C)C)N(C)C InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C25H44N2O |
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| Average Mass | 388.6400 Da |
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| Monoisotopic Mass | 388.34536 Da |
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| IUPAC Name | [5-(dimethylamino)-14-[1-(dimethylamino)ethyl]-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-15-yl]methanol |
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| Traditional Name | [5-(dimethylamino)-14-[1-(dimethylamino)ethyl]-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-15-yl]methanol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C1CCC2C3CC=C4CC(CCC4(C)C3CCC12CO)N(C)C)N(C)C |
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| InChI Identifier | InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3 |
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| InChI Key | UCNIUVSOJLHWRM-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 18-hydroxysteroids. These are steroids carrying a hydroxyl group at the 18-position of the steroid backbone. |
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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 | Hydroxysteroids |
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| Direct Parent | 18-hydroxysteroids |
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| Alternative Parents | |
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| Substituents | - 22-azasteroid
- Pregnane-skeleton
- Pregnane-type alkaloid
- Steroidal alkaloid
- 18-hydroxysteroid
- Azasteroid
- Delta-5-steroid
- Alkaloid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Organopnictogen compound
- Primary alcohol
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- 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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