Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 20:12:31 UTC |
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Updated at | 2022-09-08 20:12:31 UTC |
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NP-MRD ID | NP0273235 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 15-hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate |
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Description | 15-Hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]Octadec-3-en-10-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. 15-hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate is found in Petunia axillaris. 15-Hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]Octadec-3-en-10-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CSC(=O)CC12OC(C)(C)C(C)(CC(O1)C(C)C1(O)CCC3C4C(CC56OC5C(=O)C=CC6(C)C4CCC13C)OC(C)=O)O2 InChI=1S/C34H48O9S/c1-18(23-15-31(7)28(3,4)42-34(40-23,43-31)17-25(37)44-8)32(38)14-10-20-26-21(9-12-29(20,32)5)30(6)13-11-22(36)27-33(30,41-27)16-24(26)39-19(2)35/h11,13,18,20-21,23-24,26-27,38H,9-10,12,14-17H2,1-8H3 |
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Synonyms | Value | Source |
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15-Hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0,.0,.0,]octadec-3-en-10-yl acetic acid | Generator | 15-Hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0,.0,.0,]octadec-3-en-10-yl acetate | Generator | 15-Hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0,.0,.0,]octadec-3-en-10-yl acetic acid | Generator | 15-Hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetic acid | Generator | 15-Hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate | Generator | 15-Hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetic acid | Generator |
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Chemical Formula | C34H48O9S |
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Average Mass | 632.8100 Da |
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Monoisotopic Mass | 632.30190 Da |
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IUPAC Name | 15-hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate |
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Traditional Name | 15-hydroxy-2,16-dimethyl-5-oxo-15-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-3-en-10-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CSC(=O)CC12OC(C)(C)C(C)(CC(O1)C(C)C1(O)CCC3C4C(CC56OC5C(=O)C=CC6(C)C4CCC13C)OC(C)=O)O2 |
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InChI Identifier | InChI=1S/C34H48O9S/c1-18(23-15-31(7)28(3,4)42-34(40-23,43-31)17-25(37)44-8)32(38)14-10-20-26-21(9-12-29(20,32)5)30(6)13-11-22(36)27-33(30,41-27)16-24(26)39-19(2)35/h11,13,18,20-21,23-24,26-27,38H,9-10,12,14-17H2,1-8H3 |
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InChI Key | MZDPHNJAJMXCDY-UHFFFAOYSA-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 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 | - Pregnane-skeleton
- Steroid ester
- 3-oxo-delta-1-steroid
- Delta-1-steroid
- 1,3-dioxepane
- Cyclohexenone
- Carboxylic acid orthoester
- Dioxepane
- Ortho ester
- Meta-dioxane
- Meta-dioxolane
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Ketone
- Orthocarboxylic acid derivative
- Thiocarboxylic acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Sulfenyl compound
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organooxygen compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organosulfur compound
- Organic oxygen compound
- 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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