chempirical

Emamectin

C49H75NO13CAS 119791-41-2886.13 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherLactoneSecondary amine

Properties

Molecular formula
C49H75NO13
Molar mass
886.13 g/mol
Exact mass
885.5238 Da
logP
5.60Crippen estimate
Polar surface area
161.9 Ų
H-bond donors / acceptors
3 / 14
Rotatable bonds
9
Stereocentres
S, S, S, S, R, S, S, R, S, R, R, R, S, S, S, S, S, R, Sin SMILES atom order
Double bonds
E, E, EE/Z, in SMILES order

Identifiers

CAS number
119791-41-2
SMILES
CC[C@H](C)C1[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
InChIKey
CXEGAUYXQAKHKJ-MYANALBDSA-N
InChI
InChI=1S/C49H75NO13/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/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,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

Weigh it out

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

Names and synonyms

8 names
  • Avermectin B1, 4′′-deoxy-4′′-(methylamino)-, (4′′R)-
  • Antibiotic MK 243
  • MK 243
  • EMA
  • 4′′-Deoxy-4′′-epi-methylaminoavermectin B1
  • MK 243 (insecticide)
  • GWN 1972
  • Abamectin-aminomethyl

Work with Emamectin

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 B1A65195-55-387 % similar Eprinomectin123997-26-280 % similar Doramectin117704-25-375 % similar Selamectin220119-17-551 % similar Moxidectin113507-06-540 % similar Milbemycin oxime129496-10-236 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook