Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 14:00:52 UTC |
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Updated at | 2022-09-08 14:00:52 UTC |
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NP-MRD ID | NP0268778 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3a,9,10,11,12-pentakis(acetyloxy)-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate |
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Description | 3A,9,10,11,12-pentakis(acetyloxy)-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H-cyclopenta[12]annulen-1-yl benzoate 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. 3a,9,10,11,12-pentakis(acetyloxy)-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1h,3h,5h,9h,10h,11h-cyclopenta[12]annulen-1-yl benzoate is found in Euphorbia serrulata. 3A,9,10,11,12-pentakis(acetyloxy)-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H-cyclopenta[12]annulen-1-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C=CC(C)(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)(OC(C)=O)C=C2C(OC(=O)C3=CC=CC=C3)C(C)(O)CC2(OC(C)=O)C1=O InChI=1S/C37H46O14/c1-20-16-17-34(7,8)31(47-22(3)39)28(46-21(2)38)32(48-23(4)40)36(10,50-24(5)41)18-27-30(49-33(44)26-14-12-11-13-15-26)35(9,45)19-37(27,29(20)43)51-25(6)42/h11-18,20,28,30-32,45H,19H2,1-10H3 |
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Synonyms | Value | Source |
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3a,9,10,11,12-Pentakis(acetyloxy)-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,12H-cyclopenta[12]annulen-1-yl benzoic acid | Generator |
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Chemical Formula | C37H46O14 |
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Average Mass | 714.7610 Da |
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Monoisotopic Mass | 714.28876 Da |
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IUPAC Name | 3a,9,10,11,12-pentakis(acetyloxy)-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H-cyclopenta[12]annulen-1-yl benzoate |
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Traditional Name | 3a,9,10,11,12-pentakis(acetyloxy)-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1H,3H,5H,9H,10H,11H-cyclopenta[12]annulen-1-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC1C=CC(C)(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)(OC(C)=O)C=C2C(OC(=O)C3=CC=CC=C3)C(C)(O)CC2(OC(C)=O)C1=O |
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InChI Identifier | InChI=1S/C37H46O14/c1-20-16-17-34(7,8)31(47-22(3)39)28(46-21(2)38)32(48-23(4)40)36(10,50-24(5)41)18-27-30(49-33(44)26-14-12-11-13-15-26)35(9,45)19-37(27,29(20)43)51-25(6)42/h11-18,20,28,30-32,45H,19H2,1-10H3 |
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InChI Key | ZXGXFXYQGFBFDO-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 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 | - Hexacarboxylic acid or derivatives
- Jatrophane diterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Alpha-acyloxy ketone
- Monocyclic benzene moiety
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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