| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 01:51:20 UTC |
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| Updated at | 2022-04-29 01:51:20 UTC |
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| NP-MRD ID | NP0080872 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Sampsonione G |
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| Description | (1S,3S,5R,7R,9S,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (+)-Sampsonione G is found in Clusia havetiodes var. stenocarpa. Based on a literature review very few articles have been published on (1S,3S,5R,7R,9S,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione. |
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| Structure | CC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)[C@H](C[C@]4(C1=O)C(=O)[C@@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C)C(C)(C)O InChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23+,31+,32+,33-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C33H42O5 |
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| Average Mass | 518.6940 Da |
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| Monoisotopic Mass | 518.30322 Da |
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| IUPAC Name | (1S,3S,5R,7R,9S,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione |
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| Traditional Name | (1S,3S,5R,7R,9S,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)[C@H](C[C@]4(C1=O)C(=O)[C@@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C)C(C)(C)O |
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| InChI Identifier | InChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23+,31+,32+,33-/m1/s1 |
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| InChI Key | CNBLYOSJTGEQDF-HQSSZJNHSA-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 | | Species Name | Source | Reference |
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| Clusia havetiodes var. stenocarpa | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Alkyl-phenylketones |
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| Alternative Parents | |
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| Substituents | - Alkyl-phenylketone
- Monoterpenoid
- 11-noriridane monoterpenoid
- Aromatic monoterpenoid
- Aryl alkyl ketone
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Tertiary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic 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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