Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:46:10 UTC |
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Updated at | 2022-09-07 20:46:10 UTC |
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NP-MRD ID | NP0256057 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9a,11a-dimethyl-1-{6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol |
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Description | 2,15-Dimethyl-14-{6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,10,12,13-pentol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 9a,11a-dimethyl-1-{6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol is found in Distolasterias nipon. 2,15-Dimethyl-14-{6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,10,12,13-pentol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(CCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC21O)OC1OCC(O)C(O)C1O InChI=1S/C32H56O10/c1-15(2)21(42-29-27(39)24(36)20(35)14-41-29)7-6-16(3)23-25(37)26(38)28-31(23,5)11-9-22-30(4)10-8-17(33)12-18(30)19(34)13-32(22,28)40/h15-29,33-40H,6-14H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C32H56O10 |
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Average Mass | 600.7900 Da |
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Monoisotopic Mass | 600.38735 Da |
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IUPAC Name | 2,15-dimethyl-14-{6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,10,12,13-pentol |
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Traditional Name | 2,15-dimethyl-14-{6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,10,12,13-pentol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(CCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC21O)OC1OCC(O)C(O)C1O |
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InChI Identifier | InChI=1S/C32H56O10/c1-15(2)21(42-29-27(39)24(36)20(35)14-41-29)7-6-16(3)23-25(37)26(38)28-31(23,5)11-9-22-30(4)10-8-17(33)12-18(30)19(34)13-32(22,28)40/h15-29,33-40H,6-14H2,1-5H3 |
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InChI Key | QNJGKRPAAIMUAR-UHFFFAOYSA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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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 | Steroidal glycosides |
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Direct Parent | Steroidal glycosides |
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Alternative Parents | |
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Substituents | - Tetrahydroxy bile acid, alcohol, or derivatives
- Steroidal glycoside
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 6-hydroxysteroid
- 16-hydroxysteroid
- 15-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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