Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:17:12 UTC |
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Updated at | 2022-09-04 17:17:12 UTC |
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NP-MRD ID | NP0198776 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosan-17-yl]methyl acetate |
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Description | [17-Hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Icosan-17-yl]methyl acetate belongs to the class of organic compounds known as oxasteroids and derivatives. These are steroid derivatives where a carbon atom of the steroid is replaced by an oxygen atom. [17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosan-17-yl]methyl acetate is found in Tolypocladium inflatum. Based on a literature review very few articles have been published on [17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Icosan-17-yl]methyl acetate. |
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Structure | CC(=O)OCC1(O)CCC23CC1CC2CCC1C2(C)COC(OC2CCC31C)C1=CC=C(O)C=C1 InChI=1S/C29H40O6/c1-18(30)33-17-29(32)13-12-28-15-21(29)14-20(28)6-9-23-26(2)16-34-25(19-4-7-22(31)8-5-19)35-24(26)10-11-27(23,28)3/h4-5,7-8,20-21,23-25,31-32H,6,9-17H2,1-3H3 |
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Synonyms | Value | Source |
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[17-Hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0,.0,.0,]icosan-17-yl]methyl acetic acid | Generator |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | [17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0^{1,14}.0^{2,11}.0^{5,10}]icosan-17-yl]methyl acetate |
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Traditional Name | [17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0^{1,14}.0^{2,11}.0^{5,10}]icosan-17-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1(O)CCC23CC1CC2CCC1C2(C)COC(OC2CCC31C)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C29H40O6/c1-18(30)33-17-29(32)13-12-28-15-21(29)14-20(28)6-9-23-26(2)16-34-25(19-4-7-22(31)8-5-19)35-24(26)10-11-27(23,28)3/h4-5,7-8,20-21,23-25,31-32H,6,9-17H2,1-3H3 |
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InChI Key | JQSXTZPTXNNYCX-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 oxasteroids and derivatives. These are steroid derivatives where a carbon atom of the steroid is replaced by an oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Oxasteroids and derivatives |
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Direct Parent | Oxasteroids and derivatives |
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Alternative Parents | |
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Substituents | - 2-oxasteroid
- Sesquiterpenoid
- Chamigrane sesquiterpenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Meta-dioxane
- Monocyclic benzene moiety
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- 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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