| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-09 05:37:13 UTC |
|---|
| Updated at | 2022-09-09 05:37:13 UTC |
|---|
| NP-MRD ID | NP0280026 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | [9-(acetyloxy)-4,4,7a,9a-tetramethyl-dodecahydrocyclopropa[a]phenanthren-1-yl]methyl acetate |
|---|
| Description | [14-(Acetyloxy)-2,6,6,13-tetramethyltetracyclo[8.5.0.0²,⁷.0¹¹,¹³]Pentadecan-12-yl]methyl acetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. [14-(Acetyloxy)-2,6,6,13-tetramethyltetracyclo[8.5.0.0²,⁷.0¹¹,¹³]Pentadecan-12-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | CC(=O)OCC1C2C3CCC4C(C)(C)CCCC4(C)C3CC(OC(C)=O)C12C InChI=1S/C24H38O4/c1-14(25)27-13-18-21-16-8-9-19-22(3,4)10-7-11-23(19,5)17(16)12-20(24(18,21)6)28-15(2)26/h16-21H,7-13H2,1-6H3 |
|---|
| Synonyms | | Value | Source |
|---|
| [14-(Acetyloxy)-2,6,6,13-tetramethyltetracyclo[8.5.0.0,.0,]pentadecan-12-yl]methyl acetic acid | Generator | | [14-(Acetyloxy)-2,6,6,13-tetramethyltetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecan-12-yl]methyl acetic acid | Generator |
|
|---|
| Chemical Formula | C24H38O4 |
|---|
| Average Mass | 390.5640 Da |
|---|
| Monoisotopic Mass | 390.27701 Da |
|---|
| IUPAC Name | [14-(acetyloxy)-2,6,6,13-tetramethyltetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecan-12-yl]methyl acetate |
|---|
| Traditional Name | [14-(acetyloxy)-2,6,6,13-tetramethyltetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecan-12-yl]methyl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(=O)OCC1C2C3CCC4C(C)(C)CCCC4(C)C3CC(OC(C)=O)C12C |
|---|
| InChI Identifier | InChI=1S/C24H38O4/c1-14(25)27-13-18-21-16-8-9-19-22(3,4)10-7-11-23(19,5)17(16)12-20(24(18,21)6)28-15(2)26/h16-21H,7-13H2,1-6H3 |
|---|
| InChI Key | DUQGTHMKPLWCMC-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Dicarboxylic acids and derivatives |
|---|
| Direct Parent | Dicarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|