Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 15:09:47 UTC |
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Updated at | 2022-09-07 15:09:47 UTC |
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NP-MRD ID | NP0251845 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {8-formyl-11,15-dihydroxy-7,7-dimethyl-14-methylidene-2-oxo-3-oxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-9-yl}methyl acetate |
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Description | {8-Formyl-11,15-dihydroxy-7,7-dimethyl-14-methylidene-2-oxo-3-oxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-9-yl}methyl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. {8-formyl-11,15-dihydroxy-7,7-dimethyl-14-methylidene-2-oxo-3-oxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-9-yl}methyl acetate is found in Isodon serra. {8-Formyl-11,15-dihydroxy-7,7-dimethyl-14-methylidene-2-oxo-3-oxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-9-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC12C(CCC(C)(C)C1C=O)OC(=O)C13CC(CC(O)C21)C(=C)C3O InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-18,25-26H,1,5-8,10H2,2-4H3 |
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Synonyms | Value | Source |
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{8-formyl-11,15-dihydroxy-7,7-dimethyl-14-methylidene-2-oxo-3-oxatetracyclo[11.2.1.0,.0,]hexadecan-9-yl}methyl acetic acid | Generator | {8-formyl-11,15-dihydroxy-7,7-dimethyl-14-methylidene-2-oxo-3-oxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-9-yl}methyl acetic acid | Generator |
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Chemical Formula | C22H30O7 |
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Average Mass | 406.4750 Da |
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Monoisotopic Mass | 406.19915 Da |
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IUPAC Name | {8-formyl-11,15-dihydroxy-7,7-dimethyl-14-methylidene-2-oxo-3-oxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-9-yl}methyl acetate |
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Traditional Name | {8-formyl-11,15-dihydroxy-7,7-dimethyl-14-methylidene-2-oxo-3-oxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-9-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC12C(CCC(C)(C)C1C=O)OC(=O)C13CC(CC(O)C21)C(=C)C3O |
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InChI Identifier | InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-18,25-26H,1,5-8,10H2,2-4H3 |
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InChI Key | SDGHSGBMLDNKAV-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
- Kaurane diterpenoid
- Delta valerolactone
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Oxane
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Aldehyde
- 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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