| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 14:10:59 UTC |
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| Updated at | 2022-09-06 14:10:59 UTC |
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| NP-MRD ID | NP0232818 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2r,3s,5r)-2-[(1r,3as,3br,5as,7r,9as,9bs,11as)-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate |
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| Description | (2R,3S,5R)-6-(acetyloxy)-2-hydroxy-2-[(1S,2S,5R,7S,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-5,6-dimethylheptan-3-yl acetate belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. (2r,3s,5r)-2-[(1r,3as,3br,5as,7r,9as,9bs,11as)-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate is found in Isis hippuris. Based on a literature review very few articles have been published on (2R,3S,5R)-6-(acetyloxy)-2-hydroxy-2-[(1S,2S,5R,7S,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-5,6-dimethylheptan-3-yl acetate. |
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| Structure | C[C@H](C[C@H](OC(C)=O)[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)OC(C)=O InChI=1S/C32H54O6/c1-19(29(4,5)38-21(3)34)17-28(37-20(2)33)32(8,36)27-12-11-25-24-10-9-22-18-23(35)13-15-30(22,6)26(24)14-16-31(25,27)7/h19,22-28,35-36H,9-18H2,1-8H3/t19-,22+,23-,24+,25+,26+,27-,28+,30+,31+,32-/m1/s1 |
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| Synonyms | | Value | Source |
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| (2R,3S,5R)-6-(Acetyloxy)-2-hydroxy-2-[(1S,2S,5R,7S,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-5,6-dimethylheptan-3-yl acetic acid | Generator |
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| Chemical Formula | C32H54O6 |
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| Average Mass | 534.7780 Da |
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| Monoisotopic Mass | 534.39204 Da |
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| IUPAC Name | (2R,3S,5R)-6-(acetyloxy)-2-hydroxy-2-[(1S,2S,5R,7S,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5,6-dimethylheptan-3-yl acetate |
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| Traditional Name | (2R,3S,5R)-6-(acetyloxy)-2-hydroxy-2-[(1S,2S,5R,7S,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5,6-dimethylheptan-3-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](C[C@H](OC(C)=O)[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)OC(C)=O |
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| InChI Identifier | InChI=1S/C32H54O6/c1-19(29(4,5)38-21(3)34)17-28(37-20(2)33)32(8,36)27-12-11-25-24-10-9-22-18-23(35)13-15-30(22,6)26(24)14-16-31(25,27)7/h19,22-28,35-36H,9-18H2,1-8H3/t19-,22+,23-,24+,25+,26+,27-,28+,30+,31+,32-/m1/s1 |
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| InChI Key | YXENTADLKLKLSQ-DBJDDDJYSA-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 dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
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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 | Bile acids, alcohols and derivatives |
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| Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Ergostane-skeleton
- Ergosterol-skeleton
- Dihydroxy bile acid, alcohol, or derivatives
- Steroid ester
- 20-hydroxysteroid
- 3-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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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