Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 11:26:47 UTC |
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Updated at | 2022-09-11 11:26:47 UTC |
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NP-MRD ID | NP0313719 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate |
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Description | 6-{[10,11-Dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-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. 6-{[10,11-Dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC(OC2COC(OC3C(C)OC(CC3OC(C)=O)OC3CCC4(C)C(CCC5(O)C4CCC4(C)C(CC(=O)C54O)C4=CC(=O)OC4)C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C42H62O18/c1-18-31(46)33(48)35(50)38(56-18)59-26-17-54-37(34(49)32(26)47)60-36-19(2)55-30(15-25(36)57-20(3)43)58-23-7-9-39(4)22(13-23)6-11-41(51)27(39)8-10-40(5)24(14-28(44)42(40,41)52)21-12-29(45)53-16-21/h12,18-19,22-27,30-38,46-52H,6-11,13-17H2,1-5H3 |
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Synonyms | Value | Source |
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6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetic acid | Generator | 6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetic acid | Generator |
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Chemical Formula | C42H62O18 |
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Average Mass | 854.9400 Da |
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Monoisotopic Mass | 854.39362 Da |
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IUPAC Name | 6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate |
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Traditional Name | 6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC2COC(OC3C(C)OC(CC3OC(C)=O)OC3CCC4(C)C(CCC5(O)C4CCC4(C)C(CC(=O)C54O)C4=CC(=O)OC4)C3)C(O)C2O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C42H62O18/c1-18-31(46)33(48)35(50)38(56-18)59-26-17-54-37(34(49)32(26)47)60-36-19(2)55-30(15-25(36)57-20(3)43)58-23-7-9-39(4)22(13-23)6-11-41(51)27(39)8-10-40(5)24(14-28(44)42(40,41)52)21-12-29(45)53-16-21/h12,18-19,22-27,30-38,46-52H,6-11,13-17H2,1-5H3 |
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InChI Key | LZKRVFPNMOGVMD-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
- Oligosaccharide
- 14-hydroxysteroid
- Hydroxysteroid
- 15-oxosteroid
- Oxosteroid
- Glycosyl compound
- O-glycosyl compound
- Dicarboxylic acid or derivatives
- Oxane
- 2-furanone
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Dihydrofuran
- Tertiary alcohol
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Ketone
- Lactone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- 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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