| Record Information |
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| Version | 1.0 |
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| Created at | 2020-07-28 20:26:14 UTC |
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| Updated at | 2020-11-18 16:40:17 UTC |
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| CannabisDB ID | CDB006305 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Spinetoram |
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| Description | Spinetoram, also known as XDE-175, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Spinetoram is a very strong basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | |
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| Chemical Formula | C42H69NO10 |
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| Average Molecular Weight | 748.011 |
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| Monoisotopic Molecular Weight | 747.492147426 |
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| IUPAC Name | (3aR,5aR,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione |
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| Traditional Name | (3aR,5aR,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,9H,10H,11H,12H,13H,14H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C1(C[C@@]2([H])CC[C@@]3([H])C4([H])CC(=O)O[C@@]([H])(CC)CCC[C@]([H])(O[C@@]5([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O5)[C@@]([H])(C)C(=O)C4=C[C@@]3([H])[C@]2([H])C1)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(OC)[C@@]([H])(OCC)[C@@]1([H])OC |
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| InChI Identifier | InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1 |
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| InChI Key | GOENIMGKWNZVDA-OAMCMWGQSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. |
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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 | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Aminoglycosides |
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| Alternative Parents | |
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| Substituents | - Aminoglycoside core
- Macrolide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Amino acid or derivatives
- Carboxylic acid ester
- Ketone
- Lactone
- Tertiary amine
- Tertiary aliphatic amine
- Monocarboxylic acid or derivatives
- Acetal
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Amine
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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|
Not Available | | 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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