chempirical

Avermectin B1A

C48H72O14CAS 65195-55-3873.09 g/mol

Open in Covalent MOL file
OOOOOOHOOOHOOOOHO
AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C48H72O14
Molar mass
873.09 g/mol
Exact mass
872.4922 Da
logP
5.38Crippen estimate
Polar surface area
170.1 Ų
H-bond donors / acceptors
3 / 14
Rotatable bonds
8
Stereocentres
S, R, S, S, S, R, S, R, S, S, S, S, S, S, S, S, R, R, R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
65195-55-3
SMILES
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey
RRZXIRBKKLTSOM-XPNPUAGNSA-N
InChI
InChI=1S/C48H72O14/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/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • Avermectin A1a, 5-O-demethyl-
  • Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2′-[2H]pyran], avermectin A1a deriv.
  • 5-O-Demethylavermectin A1a
  • Antibiotic C 076B1a
  • L 676863
  • Abamectin B1a
  • Abamectin component B1a

Work with Avermectin B1A

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

Emamectin119791-41-287 % similar Doramectin117704-25-386 % similar Eprinomectin123997-26-277 % similar Selamectin220119-17-557 % similar Moxidectin113507-06-541 % 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