Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 14:18:32 UTC |
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Updated at | 2022-09-12 14:18:32 UTC |
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NP-MRD ID | NP0329690 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-hydroxy-3b,6,9a-trimethyl-8-oxo-4h,5h,5ah,7h,9h,9bh,10h,11h-phenanthro[1,2-c]furan-6-yl}methyl acetate |
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Description | {5-Hydroxy-2,6,10-trimethyl-4-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-11,14-dien-6-yl}methyl 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. {7-hydroxy-3b,6,9a-trimethyl-8-oxo-4h,5h,5ah,7h,9h,9bh,10h,11h-phenanthro[1,2-c]furan-6-yl}methyl acetate is found in Doriprismatica atromarginata. {5-Hydroxy-2,6,10-trimethyl-4-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-11,14-dien-6-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1(C)C(O)C(=O)CC2(C)C1CCC1(C)C2CCC2=COC=C12 InChI=1S/C22H30O5/c1-13(23)27-12-22(4)18-7-8-20(2)15-11-26-10-14(15)5-6-17(20)21(18,3)9-16(24)19(22)25/h10-11,17-19,25H,5-9,12H2,1-4H3 |
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Synonyms | Value | Source |
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{5-hydroxy-2,6,10-trimethyl-4-oxo-13-oxatetracyclo[8.7.0.0,.0,]heptadeca-11,14-dien-6-yl}methyl acetic acid | Generator | {5-hydroxy-2,6,10-trimethyl-4-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-11,14-dien-6-yl}methyl acetic acid | Generator |
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Chemical Formula | C22H30O5 |
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Average Mass | 374.4770 Da |
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Monoisotopic Mass | 374.20932 Da |
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IUPAC Name | {5-hydroxy-2,6,10-trimethyl-4-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-11,14-dien-6-yl}methyl acetate |
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Traditional Name | {5-hydroxy-2,6,10-trimethyl-4-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-11,14-dien-6-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1(C)C(O)C(=O)CC2(C)C1CCC1(C)C2CCC2=COC=C12 |
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InChI Identifier | InChI=1S/C22H30O5/c1-13(23)27-12-22(4)18-7-8-20(2)15-11-26-10-14(15)5-6-17(20)21(18,3)9-16(24)19(22)25/h10-11,17-19,25H,5-9,12H2,1-4H3 |
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InChI Key | RRPXPWIUNPSBIL-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 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
- 12-oxosteroid
- Oxosteroid
- Steroid
- Cyclic alcohol
- Furan
- Heteroaromatic compound
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- 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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