| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-08 11:01:44 UTC |
|---|
| Updated at | 2022-09-08 11:01:44 UTC |
|---|
| NP-MRD ID | NP0266626 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| 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]icos-7-en-19-yl acetate |
|---|
| 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]Icos-7-en-19-yl acetate 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]icos-7-en-19-yl acetate 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]Icos-7-en-19-yl acetate. |
|---|
| Structure | CC1C2C(OC(C)=O)C(=O)C3(C)C(CCC4C5=C(CCC=C(C)C)C(=O)OC5CC34C)C2(C)CCC1=O InChI=1S/C31H42O6/c1-16(2)9-8-10-19-24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(36-18(4)32)27(34)31(23,7)30(20,6)15-22(24)37-28(19)35/h9,17,20,22-23,25-26H,8,10-15H2,1-7H3 |
|---|
| Synonyms | | Value | Source |
|---|
| 1,2,13,17-Tetramethyl-7-(4-methylpent-3-en-1-yl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.0,.0,.0,]icos-7-en-19-yl acetic acid | Generator |
|
|---|
| Chemical Formula | C31H42O6 |
|---|
| Average Mass | 510.6710 Da |
|---|
| Monoisotopic Mass | 510.29814 Da |
|---|
| 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}]icos-7-en-19-yl acetate |
|---|
| 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}]icos-7-en-19-yl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC1C2C(OC(C)=O)C(=O)C3(C)C(CCC4C5=C(CCC=C(C)C)C(=O)OC5CC34C)C2(C)CCC1=O |
|---|
| InChI Identifier | InChI=1S/C31H42O6/c1-16(2)9-8-10-19-24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(36-18(4)32)27(34)31(23,7)30(20,6)15-22(24)37-28(19)35/h9,17,20,22-23,25-26H,8,10-15H2,1-7H3 |
|---|
| InChI Key | RILCOXXWLWXXDF-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Steroid lactones |
|---|
| Direct Parent | Steroid lactones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Steroid lactone
- Steroid ester
- 7-oxosteroid
- Oxosteroid
- 3-oxosteroid
- 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
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|