Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 01:02:43 UTC |
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Updated at | 2022-09-05 01:02:43 UTC |
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NP-MRD ID | NP0205189 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3a,5a-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-2-yl acetate |
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Description | 5-({5-[(4-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl acetate belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 5-({5-[(4-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1CC2(O)C3CCC4(O)CC(CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1)OC1CC(O)C(OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(CO)O1 InChI=1S/C41H62O19/c1-19(44)56-26-13-41(52)23-6-9-40(51)12-21(4-7-37(40,2)22(23)5-8-38(41,3)30(26)20-10-28(47)53-15-20)57-29-11-24(45)32(27(14-42)58-29)59-35-31(48)33(25(46)16-54-35)60-36-34(49)39(50,17-43)18-55-36/h10,21-27,29-36,42-43,45-46,48-52H,4-9,11-18H2,1-3H3 |
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Synonyms | Value | Source |
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5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-13-yl acetic acid | Generator | 5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetic acid | Generator |
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Chemical Formula | C41H62O19 |
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Average Mass | 858.9280 Da |
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Monoisotopic Mass | 858.38853 Da |
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IUPAC Name | 5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate |
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Traditional Name | 5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC2(O)C3CCC4(O)CC(CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1)OC1CC(O)C(OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(CO)O1 |
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InChI Identifier | InChI=1S/C41H62O19/c1-19(44)56-26-13-41(52)23-6-9-40(51)12-21(4-7-37(40,2)22(23)5-8-38(41,3)30(26)20-10-28(47)53-15-20)57-29-11-24(45)32(27(14-42)58-29)59-35-31(48)33(25(46)16-54-35)60-36-34(49)39(50,17-43)18-55-36/h10,21-27,29-36,42-43,45-46,48-52H,4-9,11-18H2,1-3H3 |
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InChI Key | QPJSGBVNFJZNCH-UHFFFAOYSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. |
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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 | Steroid lactones |
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Direct Parent | Cardenolide glycosides and derivatives |
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Alternative Parents | |
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Substituents | - Cardanolide-glycoside
- Steroidal glycoside
- Steroid ester
- 14-hydroxysteroid
- 5-hydroxysteroid
- Hydroxysteroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- 2-furanone
- Dicarboxylic acid or derivatives
- Oxane
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Primary 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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