Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:31:05 UTC |
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Updated at | 2022-09-07 21:31:05 UTC |
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NP-MRD ID | NP0256626 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,5s,9r,11r,12s,13r)-11-hydroxy-7,13-dimethyl-7-azapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-14,17-diene-6,16-dione |
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Description | (1S,2S,5S,9R,11R,12S,13R)-11-hydroxy-7,13-dimethyl-7-azapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icosa-14,17-diene-6,16-dione belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (1s,2s,5s,9r,11r,12s,13r)-11-hydroxy-7,13-dimethyl-7-azapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-14,17-diene-6,16-dione is found in Holarrhena pubescens. Based on a literature review very few articles have been published on (1S,2S,5S,9R,11R,12S,13R)-11-hydroxy-7,13-dimethyl-7-azapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icosa-14,17-diene-6,16-dione. |
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Structure | CN1C[C@]23C[C@@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]45C)[C@@H]2CC[C@@H]3C1=O InChI=1S/C21H27NO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16-19(25)22(2)11-21(15,16)10-17(24)18(14)20/h7-9,14-18,24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18+,20-,21+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H27NO3 |
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Average Mass | 341.4510 Da |
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Monoisotopic Mass | 341.19909 Da |
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IUPAC Name | (1S,2S,5S,9R,11R,12S,13R)-11-hydroxy-7,13-dimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-14,17-diene-6,16-dione |
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Traditional Name | (1S,2S,5S,9R,11R,12S,13R)-11-hydroxy-7,13-dimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-14,17-diene-6,16-dione |
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CAS Registry Number | Not Available |
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SMILES | CN1C[C@]23C[C@@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]45C)[C@@H]2CC[C@@H]3C1=O |
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InChI Identifier | InChI=1S/C21H27NO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16-19(25)22(2)11-21(15,16)10-17(24)18(14)20/h7-9,14-18,24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18+,20-,21+/m0/s1 |
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InChI Key | GDWBXDLUQZIGKG-DXUNKFAKSA-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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. |
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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 | Oxosteroids |
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Direct Parent | Oxosteroids |
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Alternative Parents | |
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Substituents | - 3-oxosteroid
- Hydroxysteroid
- Oxosteroid
- 11-alpha-hydroxysteroid
- 11-hydroxysteroid
- Azaspirodecane
- Pyrrolidone
- 2-pyrrolidone
- N-alkylpyrrolidine
- Cyclic alcohol
- Pyrrolidine
- Tertiary carboxylic acid amide
- Secondary alcohol
- Cyclic ketone
- Carboxamide group
- Ketone
- Lactam
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- 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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