chempirical

Spiramycin adipate

C49H84N2O18CAS 68880-55-7989.21 g/mol

Open in Covalent MOL file
OOHOOOOOOOHHONHOOOONOOHOHO
AcetalAlcoholAldehydeAlkeneCarboxylic acidEsterEtherLactoneTertiary amine

Properties

Molecular formula
C49H84N2O18
Molar mass
989.21 g/mol
Exact mass
988.5719 Da
logP
3.04Crippen estimate
Polar surface area
270.0 Ų
H-bond donors / acceptors
6 / 18
Rotatable bonds
16
Stereocentres
R, R, R, R, S, S, R, S, R, R, S, R, S, R, S, S, S, Rin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
68880-55-7
SMILES
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CC[C@@H]([C@H](O4)C)N(C)C.C(CCC(=O)O)CC(=O)O
InChIKey
PLQDGTZICFBBSO-DPUAUXBSSA-N
InChI
InChI=1S/C43H74N2O14.C6H10O4/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34;7-5(8)3-1-2-4-6(9)10/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3;1-4H2,(H,7,8)(H,9,10)/b13-12+,16-14+;/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34?,35+,36-,37-,38-,39+,40+,41+,42+,43-;/m1./s1

Weigh it out

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

Names and synonyms

5 names
  • Spiramycin, hexanedioate (1:1) (salt)
  • Hexanedioic acid, compd. with spiramycin (1:1)
  • Suanovil
  • Mamivert
  • Spiramycin, hexanedioate (salt)

Work with Spiramycin adipate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Adipic acid124-04-9Free acid Ammonium adipate3385-41-9Salt Piperazine adipate142-88-1Salt Serotonin adipate16031-83-7Salt Ammonium adipate19090-60-9Salt

Similar compounds

Spiramycin II24916-51-681 % similar Leucomycin1392-21-877 % similar Leucomycin tartrate37280-56-166 % similar Midecamycin A135457-80-862 % similar Josamycin16846-24-560 % similar Tylosin1401-69-047 % similar Tylosin tartrate74610-55-246 % similar Tylosin phosphate1405-53-445 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook