Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 22:16:02 UTC |
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Updated at | 2022-09-03 22:16:02 UTC |
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NP-MRD ID | NP0183375 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3r,5s,7s,9r,10s,12r,14r,18r,19r,20r,22s)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-20-yl acetate |
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Description | (1S,3R,5S,7S,9R,10S,12R,14R,18R,19R,20R,22S)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosan-20-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,7s,9r,10s,12r,14r,18r,19r,20r,22s)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-20-yl acetate is found in Pergularia tomentosa. Based on a literature review very few articles have been published on (1S,3R,5S,7S,9R,10S,12R,14R,18R,19R,20R,22S)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosan-20-yl acetate. |
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Structure | CC(=O)O[C@@H]1C[C@]2(O)C3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@]4(C=O)C3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 InChI=1S/C31H42O12/c1-15(34)40-23-11-30(37)20-4-3-17-8-21-22(43-31(38)24(35)9-18(12-32)41-27(31)42-21)10-29(17,14-33)19(20)5-6-28(30,2)26(23)16-7-25(36)39-13-16/h7,14,17-24,26-27,32,35,37-38H,3-6,8-13H2,1-2H3/t17-,18-,19?,20?,21+,22+,23+,24+,26-,27-,28+,29+,30-,31-/m0/s1 |
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Synonyms | Value | Source |
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(1S,3R,5S,7S,9R,10S,12R,14R,18R,19R,20R,22S)-14-Formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0,.0,.0,.0,]pentacosan-20-yl acetic acid | Generator |
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Chemical Formula | C31H42O12 |
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Average Mass | 606.6650 Da |
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Monoisotopic Mass | 606.26763 Da |
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IUPAC Name | (1S,3R,5S,7S,9R,10S,12R,14R,18R,19R,20R,22S)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate |
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Traditional Name | (1S,3R,5S,7S,9R,10S,12R,14R,18R,19R,20R,22S)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@@H]1C[C@]2(O)C3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@]4(C=O)C3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 |
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InChI Identifier | InChI=1S/C31H42O12/c1-15(34)40-23-11-30(37)20-4-3-17-8-21-22(43-31(38)24(35)9-18(12-32)41-27(31)42-21)10-29(17,14-33)19(20)5-6-28(30,2)26(23)16-7-25(36)39-13-16/h7,14,17-24,26-27,32,35,37-38H,3-6,8-13H2,1-2H3/t17-,18-,19?,20?,21+,22+,23+,24+,26-,27-,28+,29+,30-,31-/m0/s1 |
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InChI Key | VKBDXZRKAYVFOV-AYZKNJJHSA-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
- Steroid ester
- 19-oxosteroid
- Oxosteroid
- Hydroxysteroid
- 14-hydroxysteroid
- Oxane
- Dicarboxylic acid or derivatives
- 2-furanone
- Para-dioxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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