Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:44:53 UTC |
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Updated at | 2022-09-09 21:44:53 UTC |
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NP-MRD ID | NP0290871 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,3as,5s,10s,11r,13s,13ar)-2,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl acetate |
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Description | (1S,2S,3aS,5S,6E,10S,11R,13S,13aR)-1,3,3a,5,8,10,11,12,13,13a-Decahydro-1,2,3a,10,11,13-hexaacetoxy-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4,9(2H)-dione belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. (1s,2s,3as,5s,10s,11r,13s,13ar)-2,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl acetate is found in Euphorbia paralias. Based on a literature review very few articles have been published on (1S,2S,3aS,5S,6E,10S,11R,13S,13aR)-1,3,3a,5,8,10,11,12,13,13a-Decahydro-1,2,3a,10,11,13-hexaacetoxy-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4,9(2H)-dione. |
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Structure | C[C@H]1\C=C\C(C)(C)C(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C)[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@](C)(C[C@@]2(OC(C)=O)C1=O)OC(C)=O InChI=1S/C32H42O14/c1-15-12-13-30(9,10)28(40)26(43-19(5)35)25(42-18(4)34)16(2)24(41-17(3)33)23-29(44-20(6)36)31(11,45-21(7)37)14-32(23,27(15)39)46-22(8)38/h12-13,15,23-26,29H,2,14H2,1,3-11H3/b13-12+/t15-,23+,24+,25+,26-,29-,31-,32-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H42O14 |
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Average Mass | 650.6740 Da |
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Monoisotopic Mass | 650.25746 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1\C=C\C(C)(C)C(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C)[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@](C)(C[C@@]2(OC(C)=O)C1=O)OC(C)=O |
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InChI Identifier | InChI=1S/C32H42O14/c1-15-12-13-30(9,10)28(40)26(43-19(5)35)25(42-18(4)34)16(2)24(41-17(3)33)23-29(44-20(6)36)31(11,45-21(7)37)14-32(23,27(15)39)46-22(8)38/h12-13,15,23-26,29H,2,14H2,1,3-11H3/b13-12+/t15-,23+,24+,25+,26-,29-,31-,32-/m0/s1 |
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InChI Key | OFUTZNNUWRTXHO-DEIQUQPRSA-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 jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. |
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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 | Jatrophane and cyclojatrophane diterpenoids |
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Alternative Parents | |
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Substituents | - Jatrophane diterpenoid
- Hexacarboxylic acid or derivatives
- Alpha-acyloxy ketone
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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