Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 04:38:38 UTC |
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Updated at | 2022-09-02 04:38:39 UTC |
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NP-MRD ID | NP0148834 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate |
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Description | 15-(5-Ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl octadeca-9,12-dienoate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate is found in Goniophlebium mengtzeense. 15-(5-Ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl octadeca-9,12-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(CC)C(C)=C InChI=1S/C50H84O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(51)52-44-32-34-49-37-50(49)36-35-47(8)41(39(5)27-28-40(11-2)38(3)4)31-33-48(47,9)43(50)30-29-42(49)46(44,6)7/h15-16,18-19,39-44H,3,10-14,17,20-37H2,1-2,4-9H3 |
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Synonyms | Value | Source |
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15-(5-Ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl octadeca-9,12-dienoic acid | Generator | 15-(5-Ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoic acid | Generator |
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Chemical Formula | C50H84O2 |
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Average Mass | 717.2200 Da |
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Monoisotopic Mass | 716.64713 Da |
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IUPAC Name | 15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate |
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Traditional Name | 15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(CC)C(C)=C |
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InChI Identifier | InChI=1S/C50H84O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(51)52-44-32-34-49-37-50(49)36-35-47(8)41(39(5)27-28-40(11-2)38(3)4)31-33-48(47,9)43(50)30-29-42(49)46(44,6)7/h15-16,18-19,39-44H,3,10-14,17,20-37H2,1-2,4-9H3 |
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InChI Key | VJJRKFAEPMZVMM-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 cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. |
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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 | Cycloartanols and derivatives |
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Direct Parent | Cycloartanols and derivatives |
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Alternative Parents | |
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Substituents | - Cycloartanol-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- Triterpenoid
- Steroid ester
- Octadecanoid
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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