| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 22:47:40 UTC |
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| Updated at | 2022-09-05 22:47:40 UTC |
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| NP-MRD ID | NP0221268 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2s,3s,4s,7s,8z,10s,11r,12s,13r,16r,17s)-10,12,16-tris(acetyloxy)-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,14-dien-2-yl acetate |
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| Description | (1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-10,12,16-tris(acetyloxy)-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadeca-8,14-dien-2-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on (1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-10,12,16-tris(acetyloxy)-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadeca-8,14-dien-2-yl acetate. |
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| Structure | CC(=O)O[C@@H]1C=C[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(=O)[C@@]3(C)O)\C=C(C)/[C@H](OC(C)=O)[C@@H](O)[C@H]2OC(C)=O)[C@]1(C)O InChI=1S/C28H38O14/c1-12-11-18-28(37,27(8,36)24(34)42-18)23(41-16(5)32)21-25(6,10-9-17(26(21,7)35)38-13(2)29)22(40-15(4)31)19(33)20(12)39-14(3)30/h9-11,17-23,33,35-37H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22-,23+,25-,26-,27-,28+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-10,12,16-Tris(acetyloxy)-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0,]heptadeca-8,14-dien-2-yl acetic acid | Generator |
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| Chemical Formula | C28H38O14 |
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| Average Mass | 598.5980 Da |
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| Monoisotopic Mass | 598.22616 Da |
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| IUPAC Name | (1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-10,12,16-tris(acetyloxy)-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,14-dien-2-yl acetate |
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| Traditional Name | (1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-10,12,16-tris(acetyloxy)-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,14-dien-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@@H]1C=C[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(=O)[C@@]3(C)O)\C=C(C)/[C@H](OC(C)=O)[C@@H](O)[C@H]2OC(C)=O)[C@]1(C)O |
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| InChI Identifier | InChI=1S/C28H38O14/c1-12-11-18-28(37,27(8,36)24(34)42-18)23(41-16(5)32)21-25(6,10-9-17(26(21,7)35)38-13(2)29)22(40-15(4)31)19(33)20(12)39-14(3)30/h9-11,17-23,33,35-37H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22-,23+,25-,26-,27-,28+/m1/s1 |
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| InChI Key | WRMRTVQZNMWLDP-WSIMCOABSA-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 | Not Available |
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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
- Diterpenoid
- Diterpene lactone
- Pentacarboxylic acid or derivatives
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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