| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 23:14:06 UTC |
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| Updated at | 2022-04-28 23:14:06 UTC |
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| NP-MRD ID | NP0078102 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (-)-Stereonsteroid D |
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| Description | [(1S,2R,5S,7S,10S,11S,14R,15S)-5-{[(2R,3S,4S,5S,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-14-ethenyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-2-yl]methyl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Stereonsteroid D is found in Stereonephthya crystalliana Kukenthal. Based on a literature review very few articles have been published on [(1S,2R,5S,7S,10S,11S,14R,15S)-5-{[(2R,3S,4S,5S,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-14-ethenyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-2-yl]methyl acetate. |
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| Structure | C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(COC(C)=O)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C=C)[C@]5(C)CC[C@H]34)C2)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O InChI=1S/C31H48O8/c1-6-20-8-10-24-23-9-7-21-15-22(39-29-27(35)26(34)28(17(2)37-29)38-19(4)33)11-14-31(21,16-36-18(3)32)25(23)12-13-30(20,24)5/h6,17,20-29,34-35H,1,7-16H2,2-5H3/t17-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+/m0/s1 |
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| Synonyms | | Value | Source |
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| [(1S,2R,5S,7S,10S,11S,14R,15S)-5-{[(2R,3S,4S,5S,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-14-ethenyl-15-methyltetracyclo[8.7.0.0,.0,]heptadecan-2-yl]methyl acetic acid | Generator |
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| Chemical Formula | C31H48O8 |
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| Average Mass | 548.7170 Da |
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| Monoisotopic Mass | 548.33492 Da |
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| IUPAC Name | [(1S,2R,5S,7S,10S,11S,14R,15S)-5-{[(2R,3S,4S,5S,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-14-ethenyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-2-yl]methyl acetate |
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| Traditional Name | [(1S,2R,5S,7S,10S,11S,14R,15S)-5-{[(2R,3S,4S,5S,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-14-ethenyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-2-yl]methyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(COC(C)=O)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C=C)[C@]5(C)CC[C@H]34)C2)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O |
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| InChI Identifier | InChI=1S/C31H48O8/c1-6-20-8-10-24-23-9-7-21-15-22(39-29-27(35)26(34)28(17(2)37-29)38-19(4)33)11-14-31(21,16-36-18(3)32)25(23)12-13-30(20,24)5/h6,17,20-29,34-35H,1,7-16H2,2-5H3/t17-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+/m0/s1 |
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| InChI Key | ZIRCQXRSWINRFQ-MRLAZLHBSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | | Species Name | Source | Reference |
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| Stereonephthya crystalliana Kukenthal | - | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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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 | Steroidal glycosides |
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| Direct Parent | Steroidal glycosides |
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| Alternative Parents | |
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| Substituents | - Steroidal glycoside
- Pregnane-skeleton
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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