| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 18:18:23 UTC |
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| Updated at | 2022-09-07 18:18:23 UTC |
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| NP-MRD ID | NP0254216 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2s,4s,6r,7s,8r)-7-(acetyloxy)-2-hydroxy-8,11,11-trimethyl-3-methylidenetricyclo[6.3.0.0²,⁶]undecan-4-yl acetate |
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| Description | (1S,2S,6R,7S,8R,10S)-10-(acetyloxy)-1-hydroxy-3,3,6-trimethyl-11-methylidenetricyclo[6.3.0.0²,⁶]Undecan-7-yl acetate belongs to the class of organic compounds known as capnellane and isocapnellane sesquiterpenoids. These are sesquiterpenes with a structure characterized by the presence of a tricyclo[6.3.0.0^2,6]Undecane ring system, which is also found in the hirsutane group. However, capnellanes carry two methyl groups at the 3-position. (1s,2s,4s,6r,7s,8r)-7-(acetyloxy)-2-hydroxy-8,11,11-trimethyl-3-methylidenetricyclo[6.3.0.0²,⁶]undecan-4-yl acetate is found in Capnella imbricata. Based on a literature review very few articles have been published on (1S,2S,6R,7S,8R,10S)-10-(acetyloxy)-1-hydroxy-3,3,6-trimethyl-11-methylidenetricyclo[6.3.0.0²,⁶]Undecan-7-yl acetate. |
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| Structure | CC(=O)O[C@H]1C[C@@H]2[C@H](OC(C)=O)[C@]3(C)CCC(C)(C)[C@@H]3[C@@]2(O)C1=C InChI=1S/C19H28O5/c1-10-14(23-11(2)20)9-13-15(24-12(3)21)18(6)8-7-17(4,5)16(18)19(10,13)22/h13-16,22H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,2S,6R,7S,8R,10S)-10-(Acetyloxy)-1-hydroxy-3,3,6-trimethyl-11-methylidenetricyclo[6.3.0.0,]undecan-7-yl acetic acid | Generator |
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| Chemical Formula | C19H28O5 |
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| Average Mass | 336.4280 Da |
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| Monoisotopic Mass | 336.19367 Da |
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| IUPAC Name | (1S,2S,4S,6R,7S,8R)-7-(acetyloxy)-2-hydroxy-8,11,11-trimethyl-3-methylidenetricyclo[6.3.0.0^{2,6}]undecan-4-yl acetate |
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| Traditional Name | (1S,2S,4S,6R,7S,8R)-7-(acetyloxy)-2-hydroxy-8,11,11-trimethyl-3-methylidenetricyclo[6.3.0.0^{2,6}]undecan-4-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1C[C@@H]2[C@H](OC(C)=O)[C@]3(C)CCC(C)(C)[C@@H]3[C@@]2(O)C1=C |
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| InChI Identifier | InChI=1S/C19H28O5/c1-10-14(23-11(2)20)9-13-15(24-12(3)21)18(6)8-7-17(4,5)16(18)19(10,13)22/h13-16,22H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-/m1/s1 |
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| InChI Key | KBQLLRAPAIXGAR-JAOLZEGWSA-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 capnellane and isocapnellane sesquiterpenoids. These are sesquiterpenes with a structure characterized by the presence of a tricyclo[6.3.0.0^2,6]Undecane ring system, which is also found in the hirsutane group. However, capnellanes carry two methyl groups at the 3-position. |
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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 | Sesquiterpenoids |
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| Direct Parent | Capnellane and isocapnellane sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Capnellane sesquiterpenoid
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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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