Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 12:45:54 UTC |
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Updated at | 2022-09-11 12:45:54 UTC |
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NP-MRD ID | NP0314588 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,5s,7s,9r,11s,12s,15r,16s)-15-[(1s)-1-[(2r,4s,5s)-5-(acetyloxy)-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl acetate |
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Description | (1S,2R,5S,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R,4S,5S)-5-(acetyloxy)-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-5-yl acetate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. (1s,2r,5s,7s,9r,11s,12s,15r,16s)-15-[(1s)-1-[(2r,4s,5s)-5-(acetyloxy)-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl acetate is found in Lobophytum depressum. Based on a literature review very few articles have been published on (1S,2R,5S,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R,4S,5S)-5-(acetyloxy)-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-5-yl acetate. |
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Structure | C[C@H]([C@H]1C[C@H]([C@H](OC(C)=O)O1)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O InChI=1S/C32H50O7/c1-17(26-15-25(29(4,5)35)28(38-26)37-19(3)34)22-8-9-23-21-14-27-32(39-27)16-20(36-18(2)33)10-13-31(32,7)24(21)11-12-30(22,23)6/h17,20-28,35H,8-16H2,1-7H3/t17-,20-,21-,22+,23-,24-,25+,26+,27+,28+,30+,31+,32+/m0/s1 |
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Synonyms | Value | Source |
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(1S,2R,5S,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R,4S,5S)-5-(Acetyloxy)-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-5-yl acetic acid | Generator |
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Chemical Formula | C32H50O7 |
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Average Mass | 546.7450 Da |
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Monoisotopic Mass | 546.35565 Da |
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IUPAC Name | (1S,2R,5S,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R,4S,5S)-5-(acetyloxy)-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-5-yl acetate |
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Traditional Name | (1S,2R,5S,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R,4S,5S)-5-(acetyloxy)-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]([C@H]1C[C@H]([C@H](OC(C)=O)O1)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O |
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InChI Identifier | InChI=1S/C32H50O7/c1-17(26-15-25(29(4,5)35)28(38-26)37-19(3)34)22-8-9-23-21-14-27-32(39-27)16-20(36-18(2)33)10-13-31(32,7)24(21)11-12-30(22,23)6/h17,20-28,35H,8-16H2,1-7H3/t17-,20-,21-,22+,23-,24-,25+,26+,27+,28+,30+,31+,32+/m0/s1 |
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InChI Key | LWMRLUIXRFFTAX-BJHPLNJESA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
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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 esters |
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Direct Parent | Steroid esters |
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Alternative Parents | |
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Substituents | - Steroid ester
- Pregnane-skeleton
- 5,6-epoxysteroid
- Oxepane
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Dialkyl ether
- Oxirane
- Ether
- Acetal
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Carbonyl group
- Organic oxygen 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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