| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 15:21:52 UTC |
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| Updated at | 2022-09-09 15:21:52 UTC |
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| NP-MRD ID | NP0286681 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [(2r,4as,6ar,6br,8as,9r,10s,12as,12bs,14ar,14br)-10-(acetyloxy)-2,4a,6a,8a,9,12b,14a-heptamethyl-hexadecahydropicen-2-yl]methyl acetate |
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| Description | [(2R,4aS,6aR,6bR,8aS,9R,10S,12aS,12bS,14aR,14bR)-10-(acetyloxy)-2,4a,6a,8a,9,12b,14a-heptamethyl-docosahydropicen-2-yl]methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(2r,4as,6ar,6br,8as,9r,10s,12as,12bs,14ar,14br)-10-(acetyloxy)-2,4a,6a,8a,9,12b,14a-heptamethyl-hexadecahydropicen-2-yl]methyl acetate is found in Euphorbia antiquorum. Based on a literature review very few articles have been published on [(2R,4aS,6aR,6bR,8aS,9R,10S,12aS,12bS,14aR,14bR)-10-(acetyloxy)-2,4a,6a,8a,9,12b,14a-heptamethyl-docosahydropicen-2-yl]methyl acetate. |
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| Structure | C[C@H]1[C@H](CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(COC(C)=O)CC[C@]3(C)CC[C@]12C)OC(C)=O InChI=1S/C34H56O4/c1-22-25(38-24(3)36)10-11-26-31(22,6)13-12-27-32(26,7)17-19-34(9)28-20-29(4,21-37-23(2)35)14-15-30(28,5)16-18-33(27,34)8/h22,25-28H,10-21H2,1-9H3/t22-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+/m0/s1 |
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| Synonyms | | Value | Source |
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| [(2R,4AS,6ar,6BR,8as,9R,10S,12as,12BS,14ar,14BR)-10-(acetyloxy)-2,4a,6a,8a,9,12b,14a-heptamethyl-docosahydropicen-2-yl]methyl acetic acid | Generator |
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| Chemical Formula | C34H56O4 |
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| Average Mass | 528.8180 Da |
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| Monoisotopic Mass | 528.41786 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1[C@H](CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(COC(C)=O)CC[C@]3(C)CC[C@]12C)OC(C)=O |
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| InChI Identifier | InChI=1S/C34H56O4/c1-22-25(38-24(3)36)10-11-26-31(22,6)13-12-27-32(26,7)17-19-34(9)28-20-29(4,21-37-23(2)35)14-15-30(28,5)16-18-33(27,34)8/h22,25-28H,10-21H2,1-9H3/t22-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+/m0/s1 |
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| InChI Key | ATSRCHSMHVFCJC-ONFZHOAYSA-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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