chempirical

Abamectin

C95H142O28CAS 71751-41-21732.15 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C95H142O28
Molar mass
1732.15 g/mol
Exact mass
1730.9688 Da
Density
1.16 g/mL (at 21 °C)
Melting point
150–155 °C
Water solubility
1.21 mg/L (25 °C)
logP
10.36Crippen estimate
Polar surface area
340.1 Ų
H-bond donors / acceptors
6 / 28
Rotatable bonds
15
Stereocentres
S, R, S, S, S, R, S, S, R, S, R, R, R, S, S, S, S, S, S, S, S, R, S, R, R, S, R, S, R, S, S, S, S, S, S, S, S, S, Rin SMILES atom order
Double bonds
E, E, E, E, E, EE/Z, in SMILES order

Hazards

Danger
Acute Toxic (GHS06)Health Hazard (GHS08)Environmental Hazard (GHS09)

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P203, P260, P264, P270, P271, P273, P280, P284, P301+P316, P304+P340, P316, P318, P319, P320, P321, P330, P391, P403+P233, P405, P501

Identifiers

CAS number
71751-41-2
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]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.C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)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
InChIKey
IBSREHMXUMOFBB-JFUDTMANSA-N
InChI
InChI=1S/C48H72O14.C47H70O14/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;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3;11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

51 names · show all
  • Avermectin B1
  • Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2′-[2H]pyran], avermectin B1 deriv.
  • MK 936
  • Avermectin B1a-Avermectin B1b mixt.
  • L 676
  • Vertimec
  • Avid
  • Agri-mek
  • PT 310
  • Avert
  • Zephyr
  • Abamektin
  • Vermitec
  • Aversectin S
  • Phytoverm
  • Rustomectin
  • Fitoverm
  • Agrimec
  • Abamitel
  • Genesis oral drench
  • Lirosect
  • Avicta
  • STAN
  • A 14906
  • A 8612
  • CHA 2061
  • CHA 2062
  • Lyrosekt
  • Mectin
  • Abba
  • Avicta 400FS
  • Zoro
  • AgMectin
  • Temprano
  • Epi-mek
  • Abastate
  • Abastate EW
  • Genesis pour-on for cattle and deer
  • Kraft
  • Abarex
  • Vertigo 018EC
  • Vertigo (pesticide)
  • Vertimec 018SC
  • Avid 0.15EC
  • Agador
  • Dalamectin
  • Dalamektin
  • Fitoverm M
  • KRAFT 36 EC
  • Abathor
  • Agri-mek SC

Work with Abamectin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Avermectin B1A65195-55-396 % similar Emamectin119791-41-284 % similar Doramectin117704-25-383 % similar Eprinomectin123997-26-280 % similar Emamectin benzoate137512-74-475 % similar Emamectin benzoate155569-91-875 % similar Selamectin220119-17-556 % similar Moxidectin113507-06-540 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook