Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 12:08:37 UTC |
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Updated at | 2022-09-04 12:08:37 UTC |
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NP-MRD ID | NP0194485 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,4r,5s)-5-[(1r,3'r,3ar,3bs,5ar,9ar,9br,11ar)-3',9a,11a-trimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-2,3,4-trimethylpentan-2-yl acetate |
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Description | (3R,4R,5S)-5-(acetyloxy)-2,3,4-trimethyl-5-[(1'R,2R,2'R,3R,7'R,10'S,11'R,15'R)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-3-yl]pentan-2-yl acetate belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (3r,4r,5s)-5-[(1r,3'r,3ar,3bs,5ar,9ar,9br,11ar)-3',9a,11a-trimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-2,3,4-trimethylpentan-2-yl acetate is found in Isis hippuris. Based on a literature review very few articles have been published on (3R,4R,5S)-5-(acetyloxy)-2,3,4-trimethyl-5-[(1'R,2R,2'R,3R,7'R,10'S,11'R,15'R)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-3-yl]pentan-2-yl acetate. |
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Structure | C[C@H]([C@@H](C)C(C)(C)OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)O[C@@]11CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C InChI=1S/C33H52O6/c1-19(20(2)29(5,6)38-22(4)35)28(37-21(3)34)32(9)33(39-32)17-14-27-25-11-10-23-18-24(36)12-15-30(23,7)26(25)13-16-31(27,33)8/h19-20,23,25-28H,10-18H2,1-9H3/t19-,20-,23-,25+,26-,27-,28+,30-,31-,32-,33-/m1/s1 |
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Synonyms | Value | Source |
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(3R,4R,5S)-5-(Acetyloxy)-2,3,4-trimethyl-5-[(1'r,2R,2'r,3R,7'r,10's,11'r,15'r)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecane]-3-yl]pentan-2-yl acetic acid | Generator |
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Chemical Formula | C33H52O6 |
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Average Mass | 544.7730 Da |
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Monoisotopic Mass | 544.37639 Da |
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IUPAC Name | (3R,4R,5S)-5-(acetyloxy)-2,3,4-trimethyl-5-[(1'R,2R,2'R,3R,7'R,10'S,11'R,15'R)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]pentan-2-yl acetate |
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Traditional Name | (3R,4R,5S)-5-(acetyloxy)-2,3,4-trimethyl-5-[(1'R,2R,2'R,3R,7'R,10'S,11'R,15'R)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]pentan-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]([C@@H](C)C(C)(C)OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)O[C@@]11CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C |
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InChI Identifier | InChI=1S/C33H52O6/c1-19(20(2)29(5,6)38-22(4)35)28(37-21(3)34)32(9)33(39-32)17-14-27-25-11-10-23-18-24(36)12-15-30(23,7)26(25)13-16-31(27,33)8/h19-20,23,25-28H,10-18H2,1-9H3/t19-,20-,23-,25+,26-,27-,28+,30-,31-,32-,33-/m1/s1 |
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InChI Key | FVZOEIVUTGXCOH-BEEHKQQLSA-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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane 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 | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- 3-oxosteroid
- 3-oxo-5-beta-steroid
- Oxosteroid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Oxacycle
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen 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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