| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 18:09:05 UTC |
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| Updated at | 2022-09-11 18:09:05 UTC |
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| NP-MRD ID | NP0317953 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,8s,11r,12r,17s)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.0¹,³.0⁴,⁸.0⁸,¹⁰.0¹²,¹⁷]nonadec-4-en-15-yl acetate |
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| Description | (1S,8S,11R,12R,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.0¹,³.0⁴,⁸.0⁸,¹⁰.0¹²,¹⁷]Nonadec-4-en-15-yl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1s,8s,11r,12r,17s)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.0¹,³.0⁴,⁸.0⁸,¹⁰.0¹²,¹⁷]nonadec-4-en-15-yl acetate is found in Suregada multiflora. Based on a literature review very few articles have been published on (1S,8S,11R,12R,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.0¹,³.0⁴,⁸.0⁸,¹⁰.0¹²,¹⁷]Nonadec-4-en-15-yl acetate. |
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| Structure | CC(=O)OC1CC[C@]2(C)[C@H](CC[C@@]34OC3C3=C(C)C(=O)O[C@@]33OC3[C@@H]24)C1(C)C InChI=1S/C22H28O6/c1-10-14-16-21(26-16)9-6-12-19(3,4)13(25-11(2)23)7-8-20(12,5)15(21)17-22(14,27-17)28-18(10)24/h12-13,15-17H,6-9H2,1-5H3/t12-,13?,15+,16?,17?,20-,21+,22+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,8S,11R,12R,17S)-5,12,16,16-Tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.0,.0,.0,.0,]nonadec-4-en-15-yl acetic acid | Generator |
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| Chemical Formula | C22H28O6 |
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| Average Mass | 388.4600 Da |
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| Monoisotopic Mass | 388.18859 Da |
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| IUPAC Name | (1S,8S,11R,12R,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.0^{1,3}.0^{4,8}.0^{8,10}.0^{12,17}]nonadec-4-en-15-yl acetate |
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| Traditional Name | (1S,8S,11R,12R,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.0^{1,3}.0^{4,8}.0^{8,10}.0^{12,17}]nonadec-4-en-15-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC1CC[C@]2(C)[C@H](CC[C@@]34OC3C3=C(C)C(=O)O[C@@]33OC3[C@@H]24)C1(C)C |
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| InChI Identifier | InChI=1S/C22H28O6/c1-10-14-16-21(26-16)9-6-12-19(3,4)13(25-11(2)23)7-8-20(12,5)15(21)17-22(14,27-17)28-18(10)24/h12-13,15-17H,6-9H2,1-5H3/t12-,13?,15+,16?,17?,20-,21+,22+/m1/s1 |
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| InChI Key | WDPSZJMRQVJIBN-KNEPFWCTSA-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthofurans |
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| Sub Class | Not Available |
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| Direct Parent | Naphthofurans |
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| Alternative Parents | |
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| Substituents | - Naphthofuran
- Enol ester epoxide
- Oxepane
- Dicarboxylic acid or derivatives
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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