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AG0094DV

Name: Emamectin B1a
Brand: Angene Chemical
SKU: AG0094DV

121124-29-6 | Emamectin B1a

Chemical structure of Emamectin B1a, CAS 121124-29-6

AG0094DV

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CAS Number	121124-29-6
Catalog Number	AG0094DV(AGN-PC-0PFGM3)
Chemical Name	Emamectin B1a
IUPAC Name	(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
InChI	InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
InChI Key	CXEGAUYXQAKHKJ-COFQVFHOSA-N
Molecular Formula	C49H75NO13
Molecular Weight	886.1187
SMILES	C/C([C@@H](O[C@@]1([H])C[C@H](OC)[C@@H](O[C@]2([H])O[C@@H](C)[C@@H](NC)[C@@H](OC)C2)[C@H](C)O1)[C@@H](C)/C=C/C=C(CO3)/[C@@]([C@@]3([H])[C@H](O)C(C)=C4)(O)[C@]4([H])C5=O)=CC[C@]6([H])C[C@@](O5)([H])C[C@]7(C=C[C@H](C)[C@]([C@@H](C)CC)([H])O7)O6
UNII	IX4GP7848F
Synonyms	emamectin B1a, UNII-IX4GP7848F, IX4GP7848F, 121124-29-6, (2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-6'-(butan-2-yl)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4, SCHEMBL18293713, DTXSID80153164, BBL030831, STK801950, AKOS005622619, ZINC252463563, UNII-8C43B81H4W component CXEGAUYXQAKHKJ-COFQVFHOSA-N, CID11136686, CID 10123725, ,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-y,

Complexity	1750
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	20
Defined Bond Stereocenter Count	3
Exact Mass	885.524g/mol
Formal Charge	0
Heavy Atom Count	63
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	886.133g/mol
Monoisotopic Mass	885.524g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	162A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.1

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited