| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 02:43:03 UTC |
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| Updated at | 2022-09-08 02:43:03 UTC |
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| NP-MRD ID | NP0260524 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-[(5r)-5-[(4s)-4-[(2r,4ar,6r)-6-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a,6,8a-trimethyl-tetrahydro-2h-pyrano[3,2-b]pyran-2-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate |
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| Description | 2-[(5R)-5-[(4S)-4-[(2R,4aR,6R)-6-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a,6,8a-trimethyl-octahydropyrano[3,2-b]pyran-2-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-[(5r)-5-[(4s)-4-[(2r,4ar,6r)-6-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a,6,8a-trimethyl-tetrahydro-2h-pyrano[3,2-b]pyran-2-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate is found in Laurencia saitoi. Based on a literature review very few articles have been published on 2-[(5R)-5-[(4S)-4-[(2R,4aR,6R)-6-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a,6,8a-trimethyl-octahydropyrano[3,2-b]pyran-2-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate. |
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| Structure | CC(=O)OC(C)(C)C1CC[C@@](C)(O1)C(O)CC[C@](C)(O)[C@H]1CC[C@@]2(C)O[C@](C)(CCC2(C)O1)C1(C)CCC(Br)C(C)(C)O1 InChI=1S/C34H59BrO8/c1-22(36)39-28(4,5)25-14-17-30(7,40-25)24(37)13-16-29(6,38)26-15-19-32(9)31(8,41-26)20-21-34(11,43-32)33(10)18-12-23(35)27(2,3)42-33/h23-26,37-38H,12-21H2,1-11H3/t23?,24?,25?,26-,29+,30-,31?,32-,33?,34-/m1/s1 |
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| Synonyms | | Value | Source |
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| 2-[(5R)-5-[(4S)-4-[(2R,4AR,6R)-6-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a,6,8a-trimethyl-octahydropyrano[3,2-b]pyran-2-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetic acid | Generator |
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| Chemical Formula | C34H59BrO8 |
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| Average Mass | 675.7420 Da |
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| Monoisotopic Mass | 674.33933 Da |
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| IUPAC Name | 2-[(5R)-5-[(4S)-4-[(2R,4aR,6R)-6-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a,6,8a-trimethyl-octahydropyrano[3,2-b]pyran-2-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate |
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| Traditional Name | 2-[(5R)-5-[(4S)-4-[(2R,4aR,6R)-6-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a,6,8a-trimethyl-tetrahydro-2H-pyrano[3,2-b]pyran-2-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC(C)(C)C1CC[C@@](C)(O1)C(O)CC[C@](C)(O)[C@H]1CC[C@@]2(C)O[C@](C)(CCC2(C)O1)C1(C)CCC(Br)C(C)(C)O1 |
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| InChI Identifier | InChI=1S/C34H59BrO8/c1-22(36)39-28(4,5)25-14-17-30(7,40-25)24(37)13-16-29(6,38)26-15-19-32(9)31(8,41-26)20-21-34(11,43-32)33(10)18-12-23(35)27(2,3)42-33/h23-26,37-38H,12-21H2,1-11H3/t23?,24?,25?,26-,29+,30-,31?,32-,33?,34-/m1/s1 |
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| InChI Key | ZJDKFQNUQSMXHN-FSRVQBQGSA-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
- Oxane
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl bromide
- 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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