| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 13:16:06 UTC |
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| Updated at | 2022-09-09 13:16:06 UTC |
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| NP-MRD ID | NP0285206 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,3r,5s,7r,9s,10s,12r,14s,15s,18r,19r,22s,23r)-10,22-dihydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-9-yl acetate |
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| Description | (1S,3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosan-9-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. (1s,3r,5s,7r,9s,10s,12r,14s,15s,18r,19r,22s,23r)-10,22-dihydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-9-yl acetate is found in Gomphocarpus fruticosus. Based on a literature review very few articles have been published on (1S,3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosan-9-yl acetate. |
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| Structure | C[C@@H]1C[C@H](OC(C)=O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1 InChI=1S/C31H44O9/c1-16-11-25(38-17(2)32)31(35)27(37-16)39-23-13-19-5-6-22-21(28(19,3)14-24(23)40-31)7-9-29(4)20(8-10-30(22,29)34)18-12-26(33)36-15-18/h12,16,19-25,27,34-35H,5-11,13-15H2,1-4H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28+,29-,30+,31+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,22S,23R)-10,22-Dihydroxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0,.0,.0,.0,]pentacosan-9-yl acetic acid | Generator |
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| Chemical Formula | C31H44O9 |
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| Average Mass | 560.6840 Da |
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| Monoisotopic Mass | 560.29853 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1C[C@H](OC(C)=O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1 |
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| InChI Identifier | InChI=1S/C31H44O9/c1-16-11-25(38-17(2)32)31(35)27(37-16)39-23-13-19-5-6-22-21(28(19,3)14-24(23)40-31)7-9-29(4)20(8-10-30(22,29)34)18-12-26(33)36-15-18/h12,16,19-25,27,34-35H,5-11,13-15H2,1-4H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28+,29-,30+,31+/m1/s1 |
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| InChI Key | CLKOLSXTLOJPSL-WWNDETBXSA-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 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
- 14-hydroxysteroid
- Hydroxysteroid
- Para-dioxane
- 2-furanone
- Dicarboxylic acid or derivatives
- Oxane
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Hemiacetal
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organooxygen compound
- Organic oxide
- 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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