Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 19:51:47 UTC |
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Updated at | 2022-09-04 19:51:47 UTC |
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NP-MRD ID | NP0200916 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8-(acetyloxy)-12-hydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadec-13-en-9-yl acetate |
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Description | 8-(Acetyloxy)-12-hydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]Nonadec-13-en-9-yl acetate belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. 8-(acetyloxy)-12-hydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadec-13-en-9-yl acetate is found in Spiraea japonica. 8-(Acetyloxy)-12-hydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]Nonadec-13-en-9-yl acetate is a moderately basic compound (based on its pKa). |
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Structure | CC(=O)OC1C(OC(C)=O)C23CCC(CC2C24CCCC(C)(C(O)N=C2)C14)C(=C)C3 InChI=1S/C24H33NO5/c1-13-11-23-9-6-16(13)10-17(23)24-8-5-7-22(4,21(28)25-12-24)19(24)18(29-14(2)26)20(23)30-15(3)27/h12,16-21,28H,1,5-11H2,2-4H3 |
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Synonyms | Value | Source |
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8-(Acetyloxy)-12-hydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2,.0,.0,]nonadec-13-en-9-yl acetic acid | Generator | 8-(Acetyloxy)-12-hydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadec-13-en-9-yl acetic acid | Generator |
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Chemical Formula | C24H33NO5 |
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Average Mass | 415.5300 Da |
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Monoisotopic Mass | 415.23587 Da |
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IUPAC Name | 9-(acetyloxy)-12-hydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadec-13-en-8-yl acetate |
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Traditional Name | 9-(acetyloxy)-12-hydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadec-13-en-8-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1C(OC(C)=O)C23CCC(CC2C24CCCC(C)(C(O)N=C2)C14)C(=C)C3 |
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InChI Identifier | InChI=1S/C24H33NO5/c1-13-11-23-9-6-16(13)10-17(23)24-8-5-7-22(4,21(28)25-12-24)19(24)18(29-14(2)26)20(23)30-15(3)27/h12,16-21,28H,1,5-11H2,2-4H3 |
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InChI Key | SKHHEQWFHJZHLK-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 atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. |
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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 | Atisane diterpenoids |
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Alternative Parents | |
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Substituents | - Atisane diterpenoid
- Alkaloid or derivatives
- Tetrahydropyridine
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid derivative
- Alkanolamine
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Imine
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- 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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