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Selamectin 50mg

CAT: 0628-A12363-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A12363-50Size:50 mg
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CAS Number
220119-17-5

Chemical Information

Selamectin

Selamectin is a milbemycin.

CAS Number220119-17-5
PubChem CID9578507
IUPAC Name(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,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
Molecular FormulaC43H63NO11
Molecular Weight770.0
XLogP5.4
Topological Polar Surface Area155
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count55
Formal Charge0
Complexity1550
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O[C@@H]1C7CCCCC7
InChI
InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1
InChIKey
AFJYYKSVHJGXSN-XHKIUTQPSA-N
Chemical Structure
2D Structure
2D structure of Selamectin
CAS: 220119-17-5
CID: 9578507
Formula: C43H63NO11
MW: 770.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight770.0
XLogP35.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass769.44011183
Monoisotopic Mass769.44011183
Topological Polar Surface Area155 Ų
Heavy Atom Count55
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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