| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 10:12:53 UTC |
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| Updated at | 2022-09-12 10:12:53 UTC |
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| NP-MRD ID | NP0327542 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s,3e,5r)-10-[(1s,3s,6s)-6-(acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-5-hydroxy-1-[(1s,2s)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl acetate |
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| Description | (2S,5R)-10-[(1S,3S,6S)-6-(acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-5-hydroxy-1-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2S,5R)-10-[(1S,3S,6S)-6-(acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-5-hydroxy-1-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl acetate. |
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| Structure | CC(=O)O[C@@H](C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C)C(\C)=C\[C@H](O)CC=C(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O InChI=1S/C34H54O8/c1-21(12-14-27-31(5,6)30(39)16-18-34(27,10)42-24(4)36)11-13-25(37)19-22(2)26(41-23(3)35)20-28-32(7,8)29(38)15-17-33(28,9)40/h11,15,17,19,25-28,30,37,39-40H,12-14,16,18,20H2,1-10H3/b21-11?,22-19+/t25-,26+,27+,28+,30+,33+,34+/m1/s1 |
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| Synonyms | | Value | Source |
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| (2S,5R)-10-[(1S,3S,6S)-6-(Acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-5-hydroxy-1-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl acetic acid | Generator |
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| Chemical Formula | C34H54O8 |
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| Average Mass | 590.7980 Da |
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| Monoisotopic Mass | 590.38187 Da |
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| IUPAC Name | (2S,3E,5R)-10-[(1S,3S,6S)-6-(acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-5-hydroxy-1-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl acetate |
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| Traditional Name | (2S,3E,5R)-10-[(1S,3S,6S)-6-(acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-5-hydroxy-1-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@@H](C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C)C(\C)=C\[C@H](O)CC=C(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O |
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| InChI Identifier | InChI=1S/C34H54O8/c1-21(12-14-27-31(5,6)30(39)16-18-34(27,10)42-24(4)36)11-13-25(37)19-22(2)26(41-23(3)35)20-28-32(7,8)29(38)15-17-33(28,9)40/h11,15,17,19,25-28,30,37,39-40H,12-14,16,18,20H2,1-10H3/b21-11?,22-19+/t25-,26+,27+,28+,30+,33+,34+/m1/s1 |
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| InChI Key | XYFCCKLZJPBWMV-BMANQDFOSA-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
- Fatty alcohol ester
- Fatty alcohol
- Cyclohexenone
- Cyclohexanol
- Fatty acyl
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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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