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Moxidectin

CAT: 0127-BUP13574-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13574-04Size:100 mg
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CAS Number
113507-06-5
Synonyms
Milbemycin B, CL301423
Purity
=95%
Smiles
[H][C@@]12OC\C3=C/C=C/[C@H](C)C\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(C\C(=N\OC)[C@H](C)[C@H](O5)C(\C)=C\C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O

Chemical Information

Moxidectin

Moxidectin is a milbemycin.

CAS Number113507-06-5
PubChem CID9832912
IUPAC Name(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Molecular FormulaC37H53NO8
Molecular Weight639.8
XLogP4.3
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count46
Formal Charge0
Complexity1340
SMILES
C[C@@H]\1C/C(=C/C[C@@H]2C[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]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C
InChI
InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1
InChIKey
YZBLFMPOMVTDJY-LSGXYNIPSA-N
Chemical Structure
2D Structure
2D structure of Moxidectin
CAS: 113507-06-5
CID: 9832912
Formula: C37H53NO8
MW: 639.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight639.8
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass639.37711765
Monoisotopic Mass639.37711765
Topological Polar Surface Area116 Ų
Heavy Atom Count46
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
B3611-25Moxidectin

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