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Avermectin a1a

CAT: 0926-QCA19551-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-QCA19551-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
65195-51-9
Smiles
CCC (C) C1C (C=CC2 (O1) CC3CC (O2) CC=C (C (C (C=CC=C4COC5C4 (C (C=C (C5OC) C) C (=O) O3) O) C) OC6CC (C (C (O6) C) OC7CC (C (C (O7) C) O) OC) OC) C) C
Molecular Formula
C49H74O14
Molecular Weight
887.1 g/mol
Controlled
No

Chemical Information

Avermectin A1a

avermectin A1a has been reported in Streptomyces avermitilis with data available.

CAS Number65195-51-9
PubChem CID9832706
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]-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'-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 FormulaC49H74O14
Molecular Weight887.1
XLogP4.4
Topological Polar Surface Area159
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count63
Formal Charge0
Complexity1740
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=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)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/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,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
InChIKey
AFSHKCWTGFDXJR-SQOHEDJBSA-N
Chemical Structure
2D Structure
2D structure of Avermectin A1a
CAS: 65195-51-9
CID: 9832706
Formula: C49H74O14
MW: 887.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight887.1
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass886.50785703
Monoisotopic Mass886.50785703
Topological Polar Surface Area159 Ų
Heavy Atom Count63
Formal Charge0
Complexity1740
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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