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Avermectin a1b

CAT: 0926-QCA19552-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-QCA19552-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
65195-52-0
Smiles
CC1C=CC=C2COC3C2 (C (C=C (C3OC) C) C (=O) OC4CC (CC=C (C1OC5CC (C (C (O5) C) OC6CC (C (C (O6) C) O) OC) OC) C) OC7 (C4) C=CC (C (O7) C (C) C) C) O
Molecular Formula
C48H72O14
Molecular Weight
873.1 g/mol
Controlled
No

Chemical Information

Avermectin A1b

Avermectin A1b is a glycoside.

CAS Number65195-52-0
PubChem CID9940924
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)-24'-hydroxy-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-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[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
XLogP4
Topological Polar Surface Area159
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1720
SMILES
C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O
InChI
InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
MNRHCELBXZARFX-OVBDMLLUSA-N
Chemical Structure
2D Structure
2D structure of Avermectin A1b
CAS: 65195-52-0
CID: 9940924
Formula: C48H72O14
MW: 873.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight873.1
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass872.49220697
Monoisotopic Mass872.49220697
Topological Polar Surface Area159 Ų
Heavy Atom Count62
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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