| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 21:37:36 UTC |
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| Updated at | 2022-09-07 21:37:36 UTC |
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| NP-MRD ID | NP0256710 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2r,3r,4s,5r,6s,8r,12s,13s,16s,19s,20s,21s)-14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-21-yl acetate |
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| Description | (1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20S,21S)-14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]Docosan-21-yl acetate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Based on a literature review very few articles have been published on (1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20S,21S)-14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]Docosan-21-yl acetate. |
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| Structure | CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6O)OCO[C@]5([C@@H](OC(C)=O)[C@]23O)[C@@H]14 InChI=1S/C26H39NO8/c1-6-27-11-22(3)8-7-17(31-4)24-15-9-14-16(29)10-23(18(15)19(14)32-5)25(20(24)27,34-12-33-23)21(26(22,24)30)35-13(2)28/h14-21,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25+,26+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20S,21S)-14-Ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1,.0,.0,.0,.0,]docosan-21-yl acetic acid | Generator |
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| Chemical Formula | C26H39NO8 |
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| Average Mass | 493.5970 Da |
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| Monoisotopic Mass | 493.26757 Da |
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| IUPAC Name | (1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20S,21S)-14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl acetate |
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| Traditional Name | (1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20S,21S)-14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl acetate |
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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](OC)[C@@H]5[C@@]5(C[C@@H]6O)OCO[C@]5([C@@H](OC(C)=O)[C@]23O)[C@@H]14 |
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| InChI Identifier | InChI=1S/C26H39NO8/c1-6-27-11-22(3)8-7-17(31-4)24-15-9-14-16(29)10-23(18(15)19(14)32-5)25(20(24)27,34-12-33-23)21(26(22,24)30)35-13(2)28/h14-21,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25+,26+/m1/s1 |
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| InChI Key | LSRXFDWJTLRMHG-UDSBXOACSA-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 aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Diterpenoids |
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| Direct Parent | Aconitane-type diterpenoid alkaloids |
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| Alternative Parents | |
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| Substituents | - Aconitane-type diterpenoid alkaloid
- Quinolidine
- Alkaloid or derivatives
- Azepane
- Piperidine
- Cyclic alcohol
- Meta-dioxolane
- Tertiary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Azacycle
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organic oxide
- Alcohol
- Amine
- Hydrocarbon derivative
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen 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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