Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 05:47:57 UTC |
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Updated at | 2022-09-10 05:47:57 UTC |
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NP-MRD ID | NP0296301 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,4r,5r,7s,8s,12s,13s,16r,19s,20r,21s,22s)-14-ethyl-5,19,22-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1⁴,⁷.0¹,¹³.0²,⁷.0⁸,¹².0¹⁶,²⁰]docosan-21-ol |
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Description | (1S,2S,4R,5R,7S,8S,12S,13S,16R,19S,20R,21S,22S)-14-ethyl-5,19,22-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1⁴,⁷.0¹,¹³.0²,⁷.0⁸,¹².0¹⁶,²⁰]Docosan-21-ol belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring. Based on a literature review very few articles have been published on (1S,2S,4R,5R,7S,8S,12S,13S,16R,19S,20R,21S,22S)-14-ethyl-5,19,22-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1⁴,⁷.0¹,¹³.0²,⁷.0⁸,¹².0¹⁶,²⁰]Docosan-21-ol. |
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Structure | CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](C[C@]5([C@H]6OC)[C@@H]5OCO[C@]5([C@@H](O)[C@H]23)[C@@H]14)OC InChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-15-9-13-14(28-3)10-23(15,19(13)30-5)21-25(20(24)26,32-12-31-21)18(27)17(22)24/h13-21,27H,6-12H2,1-5H3/t13-,14-,15-,16+,17-,18+,19+,20+,21+,22+,23+,24+,25-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H39NO6 |
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Average Mass | 449.5880 Da |
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Monoisotopic Mass | 449.27774 Da |
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IUPAC Name | (1S,2S,4R,5R,7S,8S,12S,13S,16R,19S,20R,21S,22S)-14-ethyl-5,19,22-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{4,7}.0^{1,13}.0^{2,7}.0^{8,12}.0^{16,20}]docosan-21-ol |
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Traditional Name | (1S,2S,4R,5R,7S,8S,12S,13S,16R,19S,20R,21S,22S)-14-ethyl-5,19,22-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{4,7}.0^{1,13}.0^{2,7}.0^{8,12}.0^{16,20}]docosan-21-ol |
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CAS Registry Number | Not Available |
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SMILES | CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](C[C@]5([C@H]6OC)[C@@H]5OCO[C@]5([C@@H](O)[C@H]23)[C@@H]14)OC |
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InChI Identifier | InChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-15-9-13-14(28-3)10-23(15,19(13)30-5)21-25(20(24)26,32-12-31-21)18(27)17(22)24/h13-21,27H,6-12H2,1-5H3/t13-,14-,15-,16+,17-,18+,19+,20+,21+,22+,23+,24+,25-/m1/s1 |
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InChI Key | XFLXGAXDPDOUID-AHXROALJSA-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 quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolidines |
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Sub Class | Not Available |
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Direct Parent | Quinolidines |
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Alternative Parents | |
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Substituents | - Monoterpenoid
- Quinolidine
- Norbornane monoterpenoid
- Azepane
- Piperidine
- Meta-dioxolane
- Cyclic alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Oxacycle
- Azacycle
- Acetal
- Dialkyl ether
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Amine
- Alcohol
- Organopnictogen compound
- 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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