| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-08 23:51:06 UTC |
|---|
| Updated at | 2022-09-08 23:51:06 UTC |
|---|
| NP-MRD ID | NP0275937 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 1-(6-methoxy-5-methylideneheptan-2-yl)-6,9a,11a-trimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,8h,9h,11h-cyclopenta[a]phenanthrene-7,10-dione |
|---|
| Description | 14-(6-Methoxy-5-methylideneheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-5,17-dione belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 1-(6-methoxy-5-methylideneheptan-2-yl)-6,9a,11a-trimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,8h,9h,11h-cyclopenta[a]phenanthrene-7,10-dione is found in Taiwanofungus camphoratus. Based on a literature review very few articles have been published on 14-(6-methoxy-5-methylideneheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-5,17-dione. |
|---|
| Structure | COC(C)C(=C)CCC(C)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)C1CC3 InChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C29H44O3 |
|---|
| Average Mass | 440.6680 Da |
|---|
| Monoisotopic Mass | 440.32905 Da |
|---|
| IUPAC Name | 14-(6-methoxy-5-methylideneheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-dione |
|---|
| Traditional Name | 14-(6-methoxy-5-methylideneheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-dione |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC(C)C(=C)CCC(C)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)C1CC3 |
|---|
| InChI Identifier | InChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3 |
|---|
| InChI Key | JXSXNLFBDRMAEX-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 cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Cholestane steroids |
|---|
| Direct Parent | Cholesterols and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Cholesterol-skeleton
- Oxosteroid
- 11-oxosteroid
- 3-oxosteroid
- Cyclohexenone
- Cyclic ketone
- Ketone
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic 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 | |
|---|