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2-Epi-abamectin

CAT: 0926-GEA43414-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-GEA43414-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
106434-14-4
Smiles
CCC (C) C1C (C=CC2 (O1) CC3CC (O2) CC=C (C (C (C=CC=C4COC5C4 (C (C=C (C5O) C) C (=O) O3) O) C) OC6CC (C (C (O6) C) OC7CC (C (C (O7) C) O) OC) OC) C) C
Molecular Formula
C48H72O14
Molecular Weight
873.1 g/mol
Controlled
No

Chemical Information

epi-Avermectin B1a
CAS Number106434-14-4
PubChem CID156588855
IUPAC Name(1'S,2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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
Molecular FormulaC48H72O14
Molecular Weight873.1
XLogP3.8
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1730
SMILES
CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(\[C@H]([C@H](/C=C\C=C4CO[C@H]5[C@@]4([C@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)/C)C
InChI
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14?/t25-,26-,28-,30-,31-,33+,34-,35+,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
RRZXIRBKKLTSOM-PKFJMREDSA-N
Chemical Structure
2D Structure
2D structure of epi-Avermectin B1a
CAS: 106434-14-4
CID: 156588855
Formula: C48H72O14
MW: 873.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight873.1
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass872.49220697
Monoisotopic Mass872.49220697
Topological Polar Surface Area170 Ų
Heavy Atom Count62
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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