| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 09:04:07 UTC |
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| Updated at | 2022-09-02 09:04:08 UTC |
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| NP-MRD ID | NP0152560 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-2-methyloxan-4-yl acetate |
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| Description | 3-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]Octadecan-14-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. 3-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]Octadecan-14-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(CCC56OC55CCC(C7COC(=O)C7)C5(C)C(=O)CC46)C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C42H62O17/c1-18-31(46)33(48)35(50)38(54-18)57-26-17-52-37(34(49)32(26)47)58-36-19(2)53-30(14-25(36)55-20(3)43)56-23-7-9-39(4)22(13-23)6-10-41-27(39)15-28(44)40(5)24(8-11-42(40,41)59-41)21-12-29(45)51-16-21/h18-19,21-27,30-38,46-50H,6-17H2,1-5H3 |
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| Synonyms | | Value | Source |
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| 3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0,.0,.0,]octadecan-14-yl]oxy}-2-methyloxan-4-yl acetic acid | Generator | | 3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-2-methyloxan-4-yl acetic acid | Generator |
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| Chemical Formula | C42H62O17 |
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| Average Mass | 838.9410 Da |
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| Monoisotopic Mass | 838.39870 Da |
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| IUPAC Name | 3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-2-methyloxan-4-yl acetate |
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| Traditional Name | 3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-14-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(CCC56OC55CCC(C7COC(=O)C7)C5(C)C(=O)CC46)C3)C(O)C2O)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C42H62O17/c1-18-31(46)33(48)35(50)38(54-18)57-26-17-52-37(34(49)32(26)47)58-36-19(2)53-30(14-25(36)55-20(3)43)56-23-7-9-39(4)22(13-23)6-10-41-27(39)15-28(44)40(5)24(8-11-42(40,41)59-41)21-12-29(45)51-16-21/h18-19,21-27,30-38,46-50H,6-17H2,1-5H3 |
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| InChI Key | JKVNBYANSHZLFA-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 | 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
- Glycosyl compound
- O-glycosyl compound
- Oxepane
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Lactone
- Secondary alcohol
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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