| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 19:33:54 UTC |
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| Updated at | 2022-09-02 19:33:54 UTC |
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| NP-MRD ID | NP0161406 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1's,2r,2's,3's,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-16'-yl 3-methylbutanoate |
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| Description | (1'S,2R,2'S,3'S,4'R,7'R,8'S,12'S,13'S,14'R,15'R,16'R)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-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. (1's,2r,2's,3's,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-16'-yl 3-methylbutanoate is found in Junceella juncea. Based on a literature review very few articles have been published on (1'S,2R,2'S,3'S,4'R,7'R,8'S,12'S,13'S,14'R,15'R,16'R)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-15'-yl 3-methylbutanoate. |
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| Structure | CC(C)CC(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O InChI=1S/C36H51ClO14/c1-16(2)13-24(41)49-27-30(47-21(8)39)34(10)23(46-20(7)38)12-11-18(5)26(37)29-36(44,19(6)33(43)51-29)32(48-22(9)40)28(34)35(15-45-35)31(27)50-25(42)14-17(3)4/h16-17,19,23,26-32,44H,5,11-15H2,1-4,6-10H3/t19-,23-,26-,27+,28+,29-,30-,31+,32-,34+,35-,36+/m0/s1 |
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| Synonyms | | Value | Source |
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| (1's,2R,2's,3's,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-15'-yl 3-methylbutanoic acid | Generator |
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| Chemical Formula | C36H51ClO14 |
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| Average Mass | 743.2400 Da |
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| Monoisotopic Mass | 742.29673 Da |
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| IUPAC Name | (1'S,2R,2'S,3'S,4'R,7'R,8'S,12'S,13'S,14'R,15'R,16'R)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-16'-yl 3-methylbutanoate |
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| Traditional Name | (1'S,2R,2'S,3'S,4'R,7'R,8'S,12'S,13'S,14'R,15'R,16'R)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-16'-yl 3-methylbutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O |
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| InChI Identifier | InChI=1S/C36H51ClO14/c1-16(2)13-24(41)49-27-30(47-21(8)39)34(10)23(46-20(7)38)12-11-18(5)26(37)29-36(44,19(6)33(43)51-29)32(48-22(9)40)28(34)35(15-45-35)31(27)50-25(42)14-17(3)4/h16-17,19,23,26-32,44H,5,11-15H2,1-4,6-10H3/t19-,23-,26-,27+,28+,29-,30-,31+,32-,34+,35-,36+/m0/s1 |
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| InChI Key | BKJLWFMCJRNXAB-IXYYJCAMSA-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 | - Briarane diterpenoid
- Hexacarboxylic acid or derivatives
- Diterpenoid
- Diterpene lactone
- Fatty acid ester
- Fatty acyl
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- Alcohol
- 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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