Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:51:14 UTC |
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Updated at | 2022-09-07 20:51:14 UTC |
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NP-MRD ID | NP0256128 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5e)-5-isopropyl-7-{[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-5-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol |
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Description | (1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-2,15-dimethyl-14-[(2R)-5-(propan-2-yl)-7-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,10,12-tetrol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. (1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5e)-5-isopropyl-7-{[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-5-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol is found in Eurybia conspicua. Based on a literature review very few articles have been published on (1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-2,15-dimethyl-14-[(2R)-5-(propan-2-yl)-7-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,10,12-tetrol. |
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Structure | CC(C)C(\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@@]21O)=C\CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C34H58O9/c1-18(2)20(10-13-42-31-29(40)28(39)26(38)17-43-31)7-6-19(3)22-15-24(36)30-33(22,5)12-9-27-32(4)11-8-21(35)14-23(32)25(37)16-34(27,30)41/h10,18-19,21-31,35-41H,6-9,11-17H2,1-5H3/b20-10+/t19-,21+,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32+,33-,34+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C34H58O9 |
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Average Mass | 610.8290 Da |
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Monoisotopic Mass | 610.40808 Da |
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IUPAC Name | (1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-2,15-dimethyl-14-[(2R,5E)-5-(propan-2-yl)-7-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol |
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Traditional Name | (1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,5E)-5-isopropyl-7-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@@]21O)=C\CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C34H58O9/c1-18(2)20(10-13-42-31-29(40)28(39)26(38)17-43-31)7-6-19(3)22-15-24(36)30-33(22,5)12-9-27-32(4)11-8-21(35)14-23(32)25(37)16-34(27,30)41/h10,18-19,21-31,35-41H,6-9,11-17H2,1-5H3/b20-10+/t19-,21+,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32+,33-,34+/m1/s1 |
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InChI Key | SIXGRBMBLPEJFW-CDHWPJLSSA-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Stigmastane-skeleton
- 3-hydroxysteroid
- 6-hydroxysteroid
- 15-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- 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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