chempirical

Selamectin

C43H63NO11CAS 220119-17-5769.97 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherLactoneOxime

Properties

Molecular formula
C43H63NO11
Molar mass
769.97 g/mol
Exact mass
769.4401 Da
logP
6.07Crippen estimate
Polar surface area
154.7 Ų
H-bond donors / acceptors
3 / 12
Rotatable bonds
4
Stereocentres
S, R, S, R, S, R, S, S, R, R, S, S, S, Sin SMILES atom order
Double bonds
E, ZE/Z, in SMILES order

Identifiers

CAS number
220119-17-5
SMILES
CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=CC=C[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O
InChIKey
AFJYYKSVHJGXSN-XHKIUTQPSA-N
InChI
InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1

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

Names and synonyms

8 names
  • Revolution (antibiotic)
  • Avermectin A1a, 25-cyclohexyl-4′-O-de(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-, (5Z)-
  • (5Z)-25-Cyclohexyl-4′-O-de(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)avermectin A1a
  • Revolution
  • Stronghold
  • Evicto
  • Chanhold
  • Selarid

Work with Selamectin

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

Doramectin117704-25-363 % similar Avermectin B1A65195-55-357 % similar Milbemycin oxime129496-10-256 % similar Emamectin119791-41-251 % similar Eprinomectin123997-26-250 % similar Moxidectin113507-06-537 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook