Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 20:31:53 UTC |
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Updated at | 2022-09-11 20:31:53 UTC |
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NP-MRD ID | NP0319482 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-ene-5-carboxylic acid |
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Description | 18-Hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]Docos-11-ene-5-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 18-Hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]Docos-11-ene-5-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC12CCC3(C(C1)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC23)C(O)=O InChI=1S/C29H42O4/c1-24(2)19-7-10-27(5)22(26(19,4)9-8-21(24)31)18(30)13-16-17-14-25(3)11-12-29(17,23(32)33)20(25)15-28(16,27)6/h13,17,19-22,31H,7-12,14-15H2,1-6H3,(H,32,33) |
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Synonyms | Value | Source |
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18-Hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.0,.0,.0,.0,]docos-11-ene-5-carboxylate | Generator | 18-Hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-ene-5-carboxylate | Generator |
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Chemical Formula | C29H42O4 |
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Average Mass | 454.6510 Da |
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Monoisotopic Mass | 454.30831 Da |
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IUPAC Name | 18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-ene-5-carboxylic acid |
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Traditional Name | 18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-ene-5-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3(C(C1)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC23)C(O)=O |
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InChI Identifier | InChI=1S/C29H42O4/c1-24(2)19-7-10-27(5)22(26(19,4)9-8-21(24)31)18(30)13-16-17-14-25(3)11-12-29(17,23(32)33)20(25)15-28(16,27)6/h13,17,19-22,31H,7-12,14-15H2,1-6H3,(H,32,33) |
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InChI Key | MDHRYQYFFPFFEG-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Cyclohexenone
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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