Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:00:16 UTC |
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Updated at | 2022-09-12 00:00:17 UTC |
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NP-MRD ID | NP0321673 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-ethenyl-2,4b,10-trihydroxy-1,7-dimethyl-9-oxo-2h,3h,3ah,4h,5h,6h-cyclopropa[f]phenanthren-1-yl}methyl 2-methylpropanoate |
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Description | {5-Ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxotetracyclo[8.5.0.0¹,¹⁴.0²,⁷]Pentadeca-6,9-dien-11-yl}methyl 2-methylpropanoate belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on {5-ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxotetracyclo[8.5.0.0¹,¹⁴.0²,⁷]Pentadeca-6,9-dien-11-yl}methyl 2-methylpropanoate. |
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Structure | CC(C)C(=O)OCC1(C)C(O)CC2CC22C1=C(O)C(=O)C1=CC(C)(CCC21O)C=C InChI=1S/C24H32O6/c1-6-21(4)7-8-24(29)15(11-21)17(26)18(27)19-22(5,12-30-20(28)13(2)3)16(25)9-14-10-23(14,19)24/h6,11,13-14,16,25,27,29H,1,7-10,12H2,2-5H3 |
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Synonyms | Value | Source |
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{5-ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxotetracyclo[8.5.0.0,.0,]pentadeca-6,9-dien-11-yl}methyl 2-methylpropanoic acid | Generator |
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Chemical Formula | C24H32O6 |
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Average Mass | 416.5140 Da |
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Monoisotopic Mass | 416.21989 Da |
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IUPAC Name | {5-ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxotetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadeca-6,9-dien-11-yl}methyl 2-methylpropanoate |
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Traditional Name | {5-ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxotetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadeca-6,9-dien-11-yl}methyl 2-methylpropanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)OCC1(C)C(O)CC2CC22C1=C(O)C(=O)C1=CC(C)(CCC21O)C=C |
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InChI Identifier | InChI=1S/C24H32O6/c1-6-21(4)7-8-24(29)15(11-21)17(26)18(27)19-22(5,12-30-20(28)13(2)3)16(25)9-14-10-23(14,19)24/h6,11,13-14,16,25,27,29H,1,7-10,12H2,2-5H3 |
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InChI Key | IQWZUGZXSQAQHD-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Enol
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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