Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 04:35:57 UTC |
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Updated at | 2022-09-07 04:35:58 UTC |
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NP-MRD ID | NP0243933 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate |
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Description | 4,5,8,9A-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate is found in Euphorbia paralias. 4,5,8,9A-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(OC(=O)C2=CC=CC=C2)C2C(OC(C)=O)C3(C)CC4(OC(C)=O)C(CC(C)(C)C4=O)C3(C)C(OC(C)=O)C2(O)C1OC(C)=O InChI=1S/C35H44O12/c1-17-25(46-28(40)22-13-11-10-12-14-22)24-27(44-19(3)37)32(8)16-34(47-21(5)39)23(15-31(6,7)29(34)41)33(32,9)30(45-20(4)38)35(24,42)26(17)43-18(2)36/h10-14,17,23-27,30,42H,15-16H2,1-9H3 |
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Synonyms | Value | Source |
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4,5,8,9a-Tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]S-indacen-7-yl benzoic acid | Generator |
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Chemical Formula | C35H44O12 |
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Average Mass | 656.7250 Da |
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Monoisotopic Mass | 656.28328 Da |
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IUPAC Name | 4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl benzoate |
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Traditional Name | 4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3H-cyclopenta[a]s-indacen-7-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC1C(OC(=O)C2=CC=CC=C2)C2C(OC(C)=O)C3(C)CC4(OC(C)=O)C(CC(C)(C)C4=O)C3(C)C(OC(C)=O)C2(O)C1OC(C)=O |
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InChI Identifier | InChI=1S/C35H44O12/c1-17-25(46-28(40)22-13-11-10-12-14-22)24-27(44-19(3)37)32(8)16-34(47-21(5)39)23(15-31(6,7)29(34)41)33(32,9)30(45-20(4)38)35(24,42)26(17)43-18(2)36/h10-14,17,23-27,30,42H,15-16H2,1-9H3 |
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InChI Key | SJGCQOVOMXNEOA-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Pentacarboxylic acid or derivatives
- 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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