Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:26:41 UTC |
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Updated at | 2022-09-12 15:26:41 UTC |
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NP-MRD ID | NP0330266 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,3s,4s,5r,8r,9s,10r,12z,14s)-2,5-bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-6,12-dien-10-yl acetate |
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Description | (1R,2S,3S,4S,5R,8R,9S,10R,12Z,14S)-2,5-bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]Octadeca-6,12-dien-10-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on (1R,2S,3S,4S,5R,8R,9S,10R,12Z,14S)-2,5-bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]Octadeca-6,12-dien-10-yl acetate. |
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Structure | CC(=O)O[C@@H]1C=C[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]34OC3(C)C(=O)O[C@H]4\C=C(C)/C[C@@H](OC(C)=O)[C@H]2O)[C@]1(C)O InChI=1S/C26H34O11/c1-12-10-16(33-13(2)27)20(30)23(5)9-8-17(34-14(3)28)24(6,32)19(23)21(35-15(4)29)26-18(11-12)36-22(31)25(26,7)37-26/h8-9,11,16-21,30,32H,10H2,1-7H3/b12-11-/t16-,17-,18+,19-,20-,21+,23-,24-,25?,26-/m1/s1 |
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Synonyms | Value | Source |
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(1R,2S,3S,4S,5R,8R,9S,10R,12Z,14S)-2,5-Bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0,.0,]octadeca-6,12-dien-10-yl acetic acid | Generator |
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Chemical Formula | C26H34O11 |
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Average Mass | 522.5470 Da |
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Monoisotopic Mass | 522.21011 Da |
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IUPAC Name | (1R,2S,3S,4S,5R,8R,9S,10R,12Z,14S)-2,5-bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-6,12-dien-10-yl acetate |
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Traditional Name | (1R,2S,3S,4S,5R,8R,9S,10R,12Z,14S)-2,5-bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-6,12-dien-10-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@@H]1C=C[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]34OC3(C)C(=O)O[C@H]4\C=C(C)/C[C@@H](OC(C)=O)[C@H]2O)[C@]1(C)O |
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InChI Identifier | InChI=1S/C26H34O11/c1-12-10-16(33-13(2)27)20(30)23(5)9-8-17(34-14(3)28)24(6,32)19(23)21(35-15(4)29)26-18(11-12)36-22(31)25(26,7)37-26/h8-9,11,16-21,30,32H,10H2,1-7H3/b12-11-/t16-,17-,18+,19-,20-,21+,23-,24-,25?,26-/m1/s1 |
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InChI Key | VTOQVTKIZWJWGX-IMUGTQPXSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Briarane diterpenoid
- Diterpenoid
- Diterpene lactone
- Tetracarboxylic acid or derivatives
- Gamma butyrolactone
- Para-dioxane
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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