chempirical

Emamectin benzoate

C56H81NO15CAS 137512-74-41008.26 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneCarboxylic acidEsterEtherLactoneSecondary amine

Properties

Molecular formula
C56H81NO15
Molar mass
1008.26 g/mol
Exact mass
1007.5606 Da
logP
6.99Crippen estimate
Polar surface area
199.2 Ų
H-bond donors / acceptors
4 / 15
Rotatable bonds
10
Stereocentres
S, R, S, S, S, R, S, S, R, S, R, R, R, S, S, S, S, S, S, Sin SMILES atom order
Double bonds
E, E, EE/Z, in SMILES order

Identifiers

CAS number
137512-74-4
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)NC)OC)OC)\C)C.C1=CC=C(C=C1)C(=O)O
InChIKey
GCKZANITAMOIAR-XWVCPFKXSA-N
InChI
InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/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

Weigh it out

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

Names and synonyms

20 names · show all
  • Avermectin B1, 4′′-deoxy-4′′-(methylamino)-, (4′′R)-, benzoate (1:1)
  • Avermectin B1, 4′′-deoxy-4′′-(methylamino)-, (4′′R)-, benzoate (salt)
  • MK 244
  • Proclaim
  • Emamectin benzoate (salt)
  • Denim
  • Denim (pesticide)
  • Proclaim 5SG
  • Sch 58854
  • Methylamino abamectin benzoate
  • Shot wan liquid formulation
  • Shot-wan
  • Slice
  • Affirm
  • Tree-age
  • (4′′R)-4′′-Deoxy-4′′-(methylamino)avermectin B1 benzoate
  • Proclaim 05SG
  • Revive
  • Revive (insecticide)
  • Affirm 095SG

Work with Emamectin benzoate

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

Emamectin119791-41-288 % similar Avermectin B1A65195-55-378 % similar Eprinomectin123997-26-272 % similar Doramectin117704-25-367 % similar Selamectin220119-17-546 % similar Moxidectin113507-06-537 % similar Milbemycin oxime129496-10-234 % similar

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

Same formula

Emamectin benzoate155569-91-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook