Selamectin for peak identification CRS
Basic information
- CAS
165108-07-6- Standard SMILES
CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)C(=NO)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O- InChIKey
AFJYYKSVHJGXSN-PBTBINGESA-N- Molecular formula
- C43H63NO11
- Average molar mass
- 770 g/mol
- Monoisotopic mass
- 769.44011183
Overview
See also: Selamectin (annotation moved to).
Names & identifiers
- Preferred name
- Selamectin for peak identification CRS
- IUPAC
- (1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
- English name
- Avermectin A1a, 25-cyclohexyl-4-O-de(2,6-dideoxy-3-O-methyl-.alpha.-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-
- Molecular formula
- C43H63NO11
- Molecular weight
- 769.97
Names & synonyms
165108-07-6Selamectin for peak identification CRSSelamectinaUk-124,114SelaMeerinUnii-A2669owx9n(5EZ)-SelamectinUK124114,UK 124114Selamectin [usan:inn]SelaMectin(SelaMeerin)25-Cyclohexyl-25-de(1-methylpropyl)-5-deoxy-22 23-dihydro-5-(hydroxyimino)-avermectin B1 monosaccharide
Database identifiers
- CAS
165108-07-6- PubChem CID
- 60089321
- EC Number
- 811-481-9
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 4
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,550
Physicochemical properties
- Boiling point
- 917 · 917.0±65.0 °C(Predicted)
- Density
- 1.35 · 1.35
- storage temp.
- 2 · 2-8°C
- pka
- 10.18 · 10.18±0.70(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChIKey
- AFJYYKSVHJGXSN-XHKIUTQPSA-N
- FDA UNII
- 2669 OWX9N · A2669OWX9N
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 8 · GHS08,GHS09
- Signal word
- Warning
- Hazard statements
- 361 · H361-H400
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501-P273-P391-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesRepr. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS09
- Hazard statements
- H361-H400
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501-P273-P391-P501
Chemistry & industry
Applications
UsesAntiparasitic (veterinary).
UsesSelamectin is used in the preparation of new antiparasitic agents and insecticides.
Additional notes
DefinitionChEBI: Selamectin is a milbemycin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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