Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 10:11:00 UTC |
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Updated at | 2022-09-03 10:11:00 UTC |
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NP-MRD ID | NP0173096 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-7'-oxo-3',4',4'a,5',6',8'a,9',10'-octahydro-2'h,3h-spiro[1-benzofuran-2,1'-phenanthren]-4-yl acetate |
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Description | 4-(Acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-7'-oxo-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-5-yl acetate belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. 5-(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-7'-oxo-3',4',4'a,5',6',8'a,9',10'-octahydro-2'h,3h-spiro[1-benzofuran-2,1'-phenanthren]-4-yl acetate is found in Stypopodium flabelliforme. 4-(Acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-7'-oxo-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-5-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CCC2C3(C)CCC(=O)C(C)(C)C3CCC2(C)C11CC2=C(OC(C)=O)C(OC(C)=O)=CC(C)=C2O1 InChI=1S/C31H42O6/c1-17-15-22(35-19(3)32)27(36-20(4)33)21-16-31(37-26(17)21)18(2)9-10-24-29(7)13-12-25(34)28(5,6)23(29)11-14-30(24,31)8/h15,18,23-24H,9-14,16H2,1-8H3 |
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Synonyms | Value | Source |
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4-(Acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-7'-oxo-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-5-yl acetic acid | Generator |
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Chemical Formula | C31H42O6 |
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Average Mass | 510.6710 Da |
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Monoisotopic Mass | 510.29814 Da |
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IUPAC Name | 5-(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-7'-oxo-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4-yl acetate |
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Traditional Name | 5-(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-7'-oxo-3',4',4'a,5',6',8'a,9',10'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2C3(C)CCC(=O)C(C)(C)C3CCC2(C)C11CC2=C(OC(C)=O)C(OC(C)=O)=CC(C)=C2O1 |
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InChI Identifier | InChI=1S/C31H42O6/c1-17-15-22(35-19(3)32)27(36-20(4)33)21-16-31(37-26(17)21)18(2)9-10-24-29(7)13-12-25(34)28(5,6)23(29)11-14-30(24,31)8/h15,18,23-24H,9-14,16H2,1-8H3 |
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InChI Key | ORDLKHPYSBKJCH-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane 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 | Isocopalane and spongiane diterpenoids |
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Alternative Parents | |
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Substituents | - Spongiane diterpenoid
- Phenanthrene
- Benzofuran
- Coumaran
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Benzenoid
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Carboxylic acid derivative
- Oxacycle
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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