Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:33:32 UTC |
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Updated at | 2022-09-07 20:33:32 UTC |
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NP-MRD ID | NP0255900 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9a,11a-dimethyl-1-(6-methyl-5-oxoheptan-2-yl)-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate |
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Description | 2,15-Dimethyl-14-(6-methyl-5-oxoheptan-2-yl)-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-16-yl acetate belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. 9a,11a-dimethyl-1-(6-methyl-5-oxoheptan-2-yl)-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate is found in Dasystenella acanthina. 2,15-Dimethyl-14-(6-methyl-5-oxoheptan-2-yl)-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-16-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(=O)CCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CC(OC(C)=O)C12C InChI=1S/C29H44O4/c1-17(2)26(32)12-7-18(3)23-10-11-24-22-9-8-20-15-21(31)13-14-28(20,5)25(22)16-27(29(23,24)6)33-19(4)30/h15,17-18,22-25,27H,7-14,16H2,1-6H3 |
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Synonyms | Value | Source |
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2,15-Dimethyl-14-(6-methyl-5-oxoheptan-2-yl)-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-16-yl acetic acid | Generator | 2,15-Dimethyl-14-(6-methyl-5-oxoheptan-2-yl)-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-16-yl acetic acid | Generator |
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Chemical Formula | C29H44O4 |
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Average Mass | 456.6670 Da |
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Monoisotopic Mass | 456.32396 Da |
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IUPAC Name | 2,15-dimethyl-14-(6-methyl-5-oxoheptan-2-yl)-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-16-yl acetate |
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Traditional Name | 2,15-dimethyl-14-(6-methyl-5-oxoheptan-2-yl)-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-16-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)CCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CC(OC(C)=O)C12C |
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InChI Identifier | InChI=1S/C29H44O4/c1-17(2)26(32)12-7-18(3)23-10-11-24-22-9-8-20-15-21(31)13-14-28(20,5)25(22)16-27(29(23,24)6)33-19(4)30/h15,17-18,22-25,27H,7-14,16H2,1-6H3 |
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InChI Key | MNAFYCYGUFCKLA-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 bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. |
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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 | Bile acids, alcohols and derivatives |
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Direct Parent | Bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Cholesterol-skeleton
- Cholestane-skeleton
- 24-oxosteroid
- Bile acid, alcohol, or derivatives
- Steroid ester
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- Oxosteroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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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