Cas no 109084-58-4 (Avermectin A1a,5-O-demethyl-33-hydroxy- (9CI))

Avermectin A1a,5-O-demethyl-33-hydroxy- (9CI) structure
109084-58-4 structure
Product Name:Avermectin A1a,5-O-demethyl-33-hydroxy- (9CI)
CAS No:109084-58-4
MF:C48H72O15
MW:889.076296806335
CID:196011
PubChem ID:6443887
Update Time:2025-04-19

Avermectin A1a,5-O-demethyl-33-hydroxy- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Avermectin A1a,5-O-demethyl-33-hydroxy- (9CI)
    • 27-Hydroxyavermectin
    • (2aE,4E,8E)-20,20b-dihydroxy-6'-(2-hydroxy-1-methylpropyl)-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[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside
    • 27-OH-Avermectin
    • (10'E,14'E,16'E)-21',24'-dihydroxy-2-(3-hydroxybutan-2-yl)-12'-[5-(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
    • 109084-58-4
    • Inchi： 1S/C48H72O15/c1-24-12-11-13-32-23-56-45-40(50)27(4)18-35(48(32,45)53)46(52)59-34-19-33(62-47(22-34)17-16-26(3)43(63-47)28(5)29(6)49)15-14-25(2)42(24)60-39-21-37(55-10)44(31(8)58-39)61-38-20-36(54-9)41(51)30(7)57-38/h11-14,16-18,24,26,28-31,33-45,49-51,53H,15,19-23H2,1-10H3/b12-11+,25-14+,32-13+
    • InChI Key： IFPQZHOHGRNWKU-GSMUDJLUSA-N
    • SMILES： O1CC2=CC=CC(C)C(C(C)=CCC3CC(CC4(C=CC(C)C(C(C)C(C)O)O4)O3)OC(C3C=C(C)C(C1C32O)O)=O)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)O)OC)OC |c:2,t:4,10|

Computed Properties

  • Exact Mass: 888.48726
  • Monoisotopic Mass: 888.48712159g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 15
  • Heavy Atom Count: 63
  • Rotatable Bond Count: 8
  • Complexity: 1760
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 21
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.7
  • Topological Polar Surface Area: 190?2

Experimental Properties

  • PSA: 190.29

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