| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 10:49:10 UTC |
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| Updated at | 2022-09-09 10:49:10 UTC |
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| NP-MRD ID | NP0283519 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1,2,13,17-tetramethyl-7-(4-methylpent-3-en-1-yl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-7,14-dien-19-yl propanoate |
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| Description | 1,2,13,17-Tetramethyl-7-(4-methylpent-3-en-1-yl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosa-7,14-dien-19-yl propanoate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 1,2,13,17-tetramethyl-7-(4-methylpent-3-en-1-yl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-7,14-dien-19-yl propanoate is found in Aspergillus fumigatus. Based on a literature review very few articles have been published on 1,2,13,17-tetramethyl-7-(4-methylpent-3-en-1-yl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosa-7,14-dien-19-yl propanoate. |
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| Structure | CCC(=O)OC1C2C(C)C(=O)C=CC2(C)C2CCC3C4=C(CCC=C(C)C)C(=O)OC4CC3(C)C2(C)C1=O InChI=1S/C32H42O6/c1-8-24(34)38-27-26-18(4)21(33)14-15-30(26,5)23-13-12-20-25-19(11-9-10-17(2)3)29(36)37-22(25)16-31(20,6)32(23,7)28(27)35/h10,14-15,18,20,22-23,26-27H,8-9,11-13,16H2,1-7H3 |
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| Synonyms | | Value | Source |
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| 1,2,13,17-Tetramethyl-7-(4-methylpent-3-en-1-yl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.0,.0,.0,]icosa-7,14-dien-19-yl propanoic acid | Generator |
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| Chemical Formula | C32H42O6 |
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| Average Mass | 522.6820 Da |
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| Monoisotopic Mass | 522.29814 Da |
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| IUPAC Name | 1,2,13,17-tetramethyl-7-(4-methylpent-3-en-1-yl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-7,14-dien-19-yl propanoate |
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| Traditional Name | 1,2,13,17-tetramethyl-7-(4-methylpent-3-en-1-yl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-7,14-dien-19-yl propanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(=O)OC1C2C(C)C(=O)C=CC2(C)C2CCC3C4=C(CCC=C(C)C)C(=O)OC4CC3(C)C2(C)C1=O |
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| InChI Identifier | InChI=1S/C32H42O6/c1-8-24(34)38-27-26-18(4)21(33)14-15-30(26,5)23-13-12-20-25-19(11-9-10-17(2)3)29(36)37-22(25)16-31(20,6)32(23,7)28(27)35/h10,14-15,18,20,22-23,26-27H,8-9,11-13,16H2,1-7H3 |
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| InChI Key | ZNJSAZSREDLBFV-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 lactones. These are sterol lipids containing a lactone moiety 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 | Steroid lactones |
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| Direct Parent | Steroid lactones |
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| Alternative Parents | |
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| Substituents | - Steroid lactone
- Steroid ester
- 7-oxosteroid
- Oxosteroid
- 3-oxosteroid
- 3-oxo-delta-1-steroid
- Delta-1-steroid
- Cyclohexenone
- Alpha-acyloxy ketone
- Dicarboxylic acid or derivatives
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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