Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:35:04 UTC |
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Updated at | 2022-09-05 22:35:04 UTC |
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NP-MRD ID | NP0221098 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-[7-(acetyloxy)-4,9-dimethyl-3,11-dioxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid |
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Description | 5-[7-(Acetyloxy)-4,9-dimethyl-3,11-dioxo-10-oxatricyclo[6.3.2.0¹,⁷]Tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 5-[7-(acetyloxy)-4,9-dimethyl-3,11-dioxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid is found in Pseudolarix amabilis. 5-[7-(Acetyloxy)-4,9-dimethyl-3,11-dioxo-10-oxatricyclo[6.3.2.0¹,⁷]Tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC12CC=C(C)C(=O)CC11CCC2C(C)(OC1=O)C=CC=C(C)C(O)=O InChI=1S/C22H26O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,17H,8,10-12H2,1-4H3,(H,25,26) |
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Synonyms | Value | Source |
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5-[7-(Acetyloxy)-4,9-dimethyl-3,11-dioxo-10-oxatricyclo[6.3.2.0,]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate | Generator | 5-[7-(Acetyloxy)-4,9-dimethyl-3,11-dioxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate | Generator |
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Chemical Formula | C22H26O7 |
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Average Mass | 402.4430 Da |
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Monoisotopic Mass | 402.16785 Da |
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IUPAC Name | 5-[7-(acetyloxy)-4,9-dimethyl-3,11-dioxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid |
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Traditional Name | 5-[7-(acetyloxy)-4,9-dimethyl-3,11-dioxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC12CC=C(C)C(=O)CC11CCC2C(C)(OC1=O)C=CC=C(C)C(O)=O |
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InChI Identifier | InChI=1S/C22H26O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,17H,8,10-12H2,1-4H3,(H,25,26) |
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InChI Key | UBHOILGODYTXTA-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | 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
- Prenyldaucane diterpenoid
- Tricarboxylic acid or derivatives
- Caprolactone
- Delta valerolactone
- Delta_valerolactone
- Oxepane
- Oxane
- Carboxylic acid ester
- Ketone
- Lactone
- Cyclic ketone
- Oxacycle
- Carboxylic acid
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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