Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 08:25:46 UTC |
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Updated at | 2022-09-06 08:25:47 UTC |
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NP-MRD ID | NP0228685 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3ar,3br,5ar,7r,9ar,9bs,11r,11as)-7-(acetyloxy)-1-hydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2s)-2-methyl-5-oxooxolan-2-yl]-dodecahydrocyclopenta[a]phenanthren-11-yl acetate |
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Description | (1S,2R,5R,7R,10R,11R,14R,15S,16R)-5-(acetyloxy)-14-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-16-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3ar,3br,5ar,7r,9ar,9bs,11r,11as)-7-(acetyloxy)-1-hydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2s)-2-methyl-5-oxooxolan-2-yl]-dodecahydrocyclopenta[a]phenanthren-11-yl acetate is found in Cleome africana. Based on a literature review very few articles have been published on (1S,2R,5R,7R,10R,11R,14R,15S,16R)-5-(acetyloxy)-14-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-16-yl acetate. |
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Structure | CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@](O)([C@H]12)[C@]1(C)CCC(=O)O1 InChI=1S/C31H48O7/c1-18(32)36-20-17-22-27(5)12-10-23(37-19(2)33)26(3,4)21(27)9-13-28(22,6)29(7)15-16-31(35,25(20)29)30(8)14-11-24(34)38-30/h20-23,25,35H,9-17H2,1-8H3/t20-,21+,22+,23-,25-,27+,28-,29-,30+,31-/m1/s1 |
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Synonyms | Value | Source |
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(1S,2R,5R,7R,10R,11R,14R,15S,16R)-5-(Acetyloxy)-14-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-16-yl acetic acid | Generator |
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Chemical Formula | C31H48O7 |
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Average Mass | 532.7180 Da |
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Monoisotopic Mass | 532.34000 Da |
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IUPAC Name | (1S,2R,5R,7R,10R,11R,14R,15S,16R)-5-(acetyloxy)-14-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl acetate |
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Traditional Name | (1S,2R,5R,7R,10R,11R,14R,15S,16R)-5-(acetyloxy)-14-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@](O)([C@H]12)[C@]1(C)CCC(=O)O1 |
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InChI Identifier | InChI=1S/C31H48O7/c1-18(32)36-20-17-22-27(5)12-10-23(37-19(2)33)26(3,4)21(27)9-13-28(22,6)29(7)15-16-31(35,25(20)29)30(8)14-11-24(34)38-30/h20-23,25,35H,9-17H2,1-8H3/t20-,21+,22+,23-,25-,27+,28-,29-,30+,31-/m1/s1 |
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InChI Key | HZLWOGKTVDZVAN-DQSLAYBYSA-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 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
- Steroid ester
- Hydroxysteroid
- 14-alpha-methylsteroid
- 17-hydroxysteroid
- Steroid
- Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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