Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 17:24:52 UTC |
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Updated at | 2022-09-10 17:24:52 UTC |
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NP-MRD ID | NP0303228 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate |
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Description | 6,7,10-Tris(acetyloxy)-5-(benzoyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6,7,10-Tris(acetyloxy)-5-(benzoyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1CC2C(C)(C)C(OC(C)=O)C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C2(C)C2C(CC(C)(C=C)C(=O)C12O)OC(=O)C1=CC=CC=C1 InChI=1S/C40H46O12/c1-9-38(7)21-27(51-34(44)25-16-12-10-13-17-25)31-39(8)28(20-29(48-22(2)41)40(31,47)36(38)46)37(5,6)32(50-24(4)43)30(49-23(3)42)33(39)52-35(45)26-18-14-11-15-19-26/h9-19,27-33,47H,1,20-21H2,2-8H3 |
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Synonyms | Value | Source |
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6,7,10-Tris(acetyloxy)-5-(benzoyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoic acid | Generator |
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Chemical Formula | C40H46O12 |
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Average Mass | 718.7960 Da |
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Monoisotopic Mass | 718.29893 Da |
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IUPAC Name | 2,3,9-tris(acetyloxy)-5-(benzoyloxy)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate |
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Traditional Name | 2,3,9-tris(acetyloxy)-5-(benzoyloxy)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC2C(C)(C)C(OC(C)=O)C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C2(C)C2C(CC(C)(C=C)C(=O)C12O)OC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C40H46O12/c1-9-38(7)21-27(51-34(44)25-16-12-10-13-17-25)31-39(8)28(20-29(48-22(2)41)40(31,47)36(38)46)37(5,6)32(50-24(4)43)30(49-23(3)42)33(39)52-35(45)26-18-14-11-15-19-26/h9-19,27-33,47H,1,20-21H2,2-8H3 |
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InChI Key | MKJGZDLMXUGLBP-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 | Not Available |
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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
- Pimarane diterpenoid
- Pentacarboxylic acid or derivatives
- Phenanthrene
- Hydrophenanthrene
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Benzenoid
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- 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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