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Selamectin Impurity 5

CAT: 1299-RM-S050105-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S050105-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1402163-94-3
Synonyms
(2R,3'S,4E,5S,6S,7'R,9'E,12'R,13'E,15'E,15a1'S,17a'R,18'S,18a'S,19a'R,19b'R) -15a1',18'-dihydroxy-4- (methoxyimino) -5,10',12',18a'-tetramethyl-6- ((E) -4-methylpent-2-en-2-yl) -3,3',4,4',5,6,8',11',12',15a1',16',17a',18',18a',19a',19b'-hexadecahydro-1'H,7'H-spiro[pyran-2,5'-[3,7]methano[1,5]dioxacyclooctadecino[9,8,7-cd]oxireno[2,3-f]benzofuran]-1'-one
Molecular Formula
C37H53NO9
Molecular Weight
655.83
Target Alternative Name
Selamectin
Product Name Synonym
(2R,3'S,4E,5S,6S,7'R,9'E,12'R,13'E,15'E,15a1'S,17a'R,18'S,18a'S,19a'R,19b'R) -15a1',18'-dihydroxy-4- (methoxyimino) -5,10',12',18a'-tetramethyl-6- ((E) -4-methylpent-2-en-2-yl) -3,3',4,4',5,6,8',11',12',15a1',16',17a',18',18a',19a',19b'-hexadecahydro-1'H,7'H-spiro[pyran-2,5'-[3,7]methano[1,5]dioxacyclooctadecino[9,8,7-cd]oxireno[2,3-f]benzofuran]-1'-one

Chemical Information

3,4-Epoxy-moxidectin
CAS Number1402163-94-3
PubChem CID171042830
IUPAC Name(1R,4S,4'Z,5'S,6R,6'S,10Z,13R,14Z,20R,21S,22S,24R,25S)-21,25-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19,23-tetraoxapentacyclo[15.7.1.14,8.020,25.022,24]hexacosa-10,14,16-triene-6,2'-oxane]-2-one
Molecular FormulaC37H53NO9
Molecular Weight655.8
XLogP3.7
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count47
Formal Charge0
Complexity1380
SMILES
C[C@@H]/1C/C(=C\CC2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4[C@@H]5[C@@](O5)([C@H]([C@@H]6[C@]4(C(=C/C=C1)CO6)O)O)C)/C
InChI
InChI=1S/C37H53NO9/c1-20(2)14-23(5)30-24(6)28(38-42-8)18-36(46-30)17-27-16-26(45-36)13-12-22(4)15-21(3)10-9-11-25-19-43-33-31(39)35(7)32(47-35)29(34(40)44-27)37(25,33)41/h9-12,14,20-21,24,26-27,29-33,39,41H,13,15-19H2,1-8H3/b10-9-,22-12-,23-14+,25-11?,38-28-/t21-,24-,26?,27-,29-,30+,31-,32+,33+,35-,36-,37+/m0/s1
InChIKey
NRMIMVNNJHFYQY-WVNMOWNYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Epoxy-moxidectin
CAS: 1402163-94-3
CID: 171042830
Formula: C37H53NO9
MW: 655.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight655.8
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass655.37203227
Monoisotopic Mass655.37203227
Topological Polar Surface Area129 Ų
Heavy Atom Count47
Formal Charge0
Complexity1380
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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AR-S01231-01Selamectin Impurity A
AR-S01233-01Selamectin Impurity B
AR-S01234-01Selamectin Impurity D
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