Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 05:43:00 UTC |
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Updated at | 2022-09-06 05:43:01 UTC |
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NP-MRD ID | NP0226616 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,3ar,3br,5ar,7s,9ar,9br,11as)-7-hydroxy-1-[(1s)-1-[(2r,3s,5r)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate |
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Description | (1R,2R,5S,7R,10R,11R,13R,14R,15S)-5-hydroxy-14-[(1S)-1-[(2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl acetate belongs to the class of organic compounds known as 22,26-epiminocholestanes. These are steroid alkaloids obtained by reduction of spirosolane through opening of the E-ring. Based on a literature review very few articles have been published on (1R,2R,5S,7R,10R,11R,13R,14R,15S)-5-hydroxy-14-[(1S)-1-[(2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl acetate. |
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Structure | C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@H]3CC[C@H]4C(=O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)OC(C)=O)[C@H]1NC[C@H](C)C[C@@H]1O InChI=1S/C29H47NO5/c1-15-12-23(33)26(30-14-15)16(2)25-24(35-17(3)31)13-21-18-6-7-20-27(34)22(32)9-11-28(20,4)19(18)8-10-29(21,25)5/h15-16,18-26,30,32-33H,6-14H2,1-5H3/t15-,16+,18-,19-,20+,21-,22+,23+,24-,25+,26-,28-,29+/m1/s1 |
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Synonyms | Value | Source |
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(1R,2R,5S,7R,10R,11R,13R,14R,15S)-5-Hydroxy-14-[(1S)-1-[(2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0,.0,]heptadecan-13-yl acetic acid | Generator |
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Chemical Formula | C29H47NO5 |
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Average Mass | 489.6970 Da |
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Monoisotopic Mass | 489.34542 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@H]3CC[C@H]4C(=O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)OC(C)=O)[C@H]1NC[C@H](C)C[C@@H]1O |
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InChI Identifier | InChI=1S/C29H47NO5/c1-15-12-23(33)26(30-14-15)16(2)25-24(35-17(3)31)13-21-18-6-7-20-27(34)22(32)9-11-28(20,4)19(18)8-10-29(21,25)5/h15-16,18-26,30,32-33H,6-14H2,1-5H3/t15-,16+,18-,19-,20+,21-,22+,23+,24-,25+,26-,28-,29+/m1/s1 |
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InChI Key | KOJVZJIMHQWOHG-NNSXGDDLSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 22,26-epiminocholestanes. These are steroid alkaloids obtained by reduction of spirosolane through opening of the E-ring. |
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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 | Steroidal alkaloids |
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Direct Parent | 22,26-epiminocholestanes |
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Alternative Parents | |
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Substituents | - 22,26-epiminocholestane skeleton
- 23-hydroxysteroid
- Progestogin-skeleton
- Pregnane-skeleton
- Steroid ester
- Hydroxysteroid
- 3-hydroxysteroid
- Oxosteroid
- 4-oxosteroid
- 3-beta-hydroxysteroid
- Piperidine
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Amino acid or derivatives
- 1,2-aminoalcohol
- Carboxylic acid derivative
- Azacycle
- Secondary aliphatic amine
- Organoheterocyclic compound
- Secondary amine
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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