Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 11:09:55 UTC |
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Updated at | 2022-09-07 11:09:55 UTC |
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NP-MRD ID | NP0248778 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,3as,5ar,5br,7r,7ar,9s,11ar,11br,13ar,13bs)-7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate |
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Description | (1R,2R,5S,6R,9S,10R,13R,14R,17S,19R,20R)-20-hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl icosanoate belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. (3r,3as,5ar,5br,7r,7ar,9s,11ar,11br,13ar,13bs)-7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate is found in Harpullia arborea. Based on a literature review very few articles have been published on (1R,2R,5S,6R,9S,10R,13R,14R,17S,19R,20R)-20-hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl icosanoate. |
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Structure | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H]([C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]2C1=C)C(C)=C InChI=1S/C49H84O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44(51)52-41-31-33-47(6)43-28-27-42-46(5)32-29-38(36(2)3)39(46)30-34-48(42,7)49(43,8)35-40(50)45(47)37(41)4/h38-43,45,50H,2,4,9-35H2,1,3,5-8H3/t38-,39-,40+,41-,42+,43+,45+,46-,47+,48+,49+/m0/s1 |
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Synonyms | Value | Source |
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(1R,2R,5S,6R,9S,10R,13R,14R,17S,19R,20R)-20-Hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosan-17-yl icosanoic acid | Generator |
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Chemical Formula | C49H84O3 |
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Average Mass | 721.2080 Da |
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Monoisotopic Mass | 720.64205 Da |
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IUPAC Name | (1R,2R,5S,6R,9S,10R,13R,14R,17S,19R,20R)-20-hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl icosanoate |
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Traditional Name | (1R,2R,5S,6R,9S,10R,13R,14R,17S,19R,20R)-20-hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl icosanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H]([C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]2C1=C)C(C)=C |
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InChI Identifier | InChI=1S/C49H84O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44(51)52-41-31-33-47(6)43-28-27-42-46(5)32-29-38(36(2)3)39(46)30-34-48(42,7)49(43,8)35-40(50)45(47)37(41)4/h38-43,45,50H,2,4,9-35H2,1,3,5-8H3/t38-,39-,40+,41-,42+,43+,45+,46-,47+,48+,49+/m0/s1 |
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InChI Key | QMNQAFGJFOAKMH-KTEXHVQVSA-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 hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. |
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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 | Hydroxysteroids |
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Direct Parent | Hydroxysteroids |
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Alternative Parents | |
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Substituents | - 2-hydroxysteroid
- Hydroxysteroid
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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