Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 13:49:03 UTC |
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Updated at | 2022-09-03 13:49:03 UTC |
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NP-MRD ID | NP0176196 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2',12',14',16'-tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate |
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Description | 2',12',14',16'-Tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2',12',14',16'-tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate is found in Junceella juncea. 2',12',14',16'-Tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)CC(=O)OC1C(OC(C)=O)C2(CO2)C2C(OC(C)=O)C3(O)C(C)C(=O)OC3C=C(COC(C)=O)C=CC(OC(C)=O)C2(C)C1OC(C)=O InChI=1S/C35H46O16/c1-16(2)12-26(41)51-27-29(47-20(6)38)33(9)24(46-19(5)37)11-10-23(14-44-18(4)36)13-25-35(43,17(3)32(42)50-25)31(49-22(8)40)28(33)34(15-45-34)30(27)48-21(7)39/h10-11,13,16-17,24-25,27-31,43H,12,14-15H2,1-9H3 |
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Synonyms | Value | Source |
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2',12',14',16'-Tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoic acid | Generator | 2',12',14',16'-Tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoic acid | Generator |
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Chemical Formula | C35H46O16 |
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Average Mass | 722.7370 Da |
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Monoisotopic Mass | 722.27859 Da |
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IUPAC Name | 2',12',14',16'-tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate |
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Traditional Name | 2',12',14',16'-tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)OC1C(OC(C)=O)C2(CO2)C2C(OC(C)=O)C3(O)C(C)C(=O)OC3C=C(COC(C)=O)C=CC(OC(C)=O)C2(C)C1OC(C)=O |
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InChI Identifier | InChI=1S/C35H46O16/c1-16(2)12-26(41)51-27-29(47-20(6)38)33(9)24(46-19(5)37)11-10-23(14-44-18(4)36)13-25-35(43,17(3)32(42)50-25)31(49-22(8)40)28(33)34(15-45-34)30(27)48-21(7)39/h10-11,13,16-17,24-25,27-31,43H,12,14-15H2,1-9H3 |
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InChI Key | FSBIXPFPBXUGFK-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Briarane diterpenoid
- Fatty acid ester
- Gamma butyrolactone
- Fatty acyl
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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