Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 20:03:36 UTC |
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Updated at | 2022-09-06 20:03:36 UTC |
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NP-MRD ID | NP0237022 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate |
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Description | 2',14',16'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-15'-yl 3-methylbutanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate is found in Junceella juncea. 2',14',16'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-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(Cl)C(=C)CCC(OC(=O)C(C)C)C2(C)C1OC(C)=O InChI=1S/C35H49ClO14/c1-15(2)13-23(40)49-25-28(45-19(7)37)33(10)22(48-31(41)16(3)4)12-11-17(5)24(36)27-35(43,18(6)32(42)50-27)30(47-21(9)39)26(33)34(14-44-34)29(25)46-20(8)38/h15-16,18,22,24-30,43H,5,11-14H2,1-4,6-10H3 |
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Synonyms | Value | Source |
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2',14',16'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-15'-yl 3-methylbutanoic acid | Generator | 2',14',16'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-15'-yl 3-methylbutanoic acid | Generator |
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Chemical Formula | C35H49ClO14 |
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Average Mass | 729.2100 Da |
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Monoisotopic Mass | 728.28108 Da |
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IUPAC Name | 2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-15'-yl 3-methylbutanoate |
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Traditional Name | 2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-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(Cl)C(=C)CCC(OC(=O)C(C)C)C2(C)C1OC(C)=O |
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InChI Identifier | InChI=1S/C35H49ClO14/c1-15(2)13-23(40)49-25-28(45-19(7)37)33(10)22(48-31(41)16(3)4)12-11-17(5)24(36)27-35(43,18(6)32(42)50-27)30(47-21(9)39)26(33)34(14-44-34)29(25)46-20(8)38/h15-16,18,22,24-30,43H,5,11-14H2,1-4,6-10H3 |
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InChI Key | NEQYIACPWWTVKN-UHFFFAOYSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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
- Hexacarboxylic acid or derivatives
- Briarane diterpenoid
- Fatty acid ester
- Fatty acyl
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Organoheterocyclic compound
- Ether
- Organooxygen compound
- Alkyl halide
- Alcohol
- Alkyl chloride
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organohalogen compound
- Hydrocarbon derivative
- Organochloride
- 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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