Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:42:45 UTC |
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Updated at | 2022-09-10 04:42:45 UTC |
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NP-MRD ID | NP0295626 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,2r,4ar,6as,6br,8as,10r,12as,12bs,14br)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picen-4a-yl]methyl acetate |
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Description | [(1S,2R,4aR,6aS,6bR,8aS,10R,12aS,12bS,14bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(1s,2r,4ar,6as,6br,8as,10r,12as,12bs,14br)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picen-4a-yl]methyl acetate is found in Helichrysum stoechas. Based on a literature review very few articles have been published on [(1S,2R,4aR,6aS,6bR,8aS,10R,12aS,12bS,14bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl acetate. |
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Structure | C[C@@H]1CC[C@@]2(COC(C)=O)CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]34C)[C@H]2[C@H]1C InChI=1S/C34H54O4/c1-21-12-17-34(20-37-23(3)35)19-18-32(8)25(29(34)22(21)2)10-11-27-31(7)15-14-28(38-24(4)36)30(5,6)26(31)13-16-33(27,32)9/h10,21-22,26-29H,11-20H2,1-9H3/t21-,22+,26-,27+,28-,29-,31-,32-,33-,34+/m1/s1 |
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Synonyms | Value | Source |
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[(1S,2R,4AR,6as,6BR,8as,10R,12as,12BS,14BR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl acetic acid | Generator |
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Chemical Formula | C34H54O4 |
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Average Mass | 526.8020 Da |
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Monoisotopic Mass | 526.40221 Da |
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IUPAC Name | [(1S,2R,4aR,6aS,6bR,8aS,10R,12aS,12bS,14bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl acetate |
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Traditional Name | [(1S,2R,4aR,6aS,6bR,8aS,10R,12aS,12bS,14bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picen-4a-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC[C@@]2(COC(C)=O)CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]34C)[C@H]2[C@H]1C |
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InChI Identifier | InChI=1S/C34H54O4/c1-21-12-17-34(20-37-23(3)35)19-18-32(8)25(29(34)22(21)2)10-11-27-31(7)15-14-28(38-24(4)36)30(5,6)26(31)13-16-33(27,32)9/h10,21-22,26-29H,11-20H2,1-9H3/t21-,22+,26-,27+,28-,29-,31-,32-,33-,34+/m1/s1 |
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InChI Key | BAZMEWBREGUVCK-FCEWBRATSA-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
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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