chempirical

Salinomycin

C42H70O11CAS 53003-10-4751.01 g/mol

Open in Covalent MOL file
OHOOOHOOOHOHOOO
AcetalAlcoholAlkeneCarboxylic acidEtherKetone

Properties

Molecular formula
C42H70O11
Molar mass
751.01 g/mol
Exact mass
750.4918 Da
Melting point
112.5–113.5 °C
logP
6.19Crippen estimate
Polar surface area
161.2 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
12
Stereocentres
R, S, S, S, R, R, R, S, S, R, R, S, S, R, R, S, R, Sin SMILES atom 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
53003-10-4
SMILES
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
InChIKey
KQXDHUJYNAXLNZ-XQSDOZFQSA-N
InChI
InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 1,6,8-Trioxadispiro[4.1.5.3]pentadecane, salinomycin deriv.
  • Coxistac
  • Stereoisomer of α-ethyl-6-[5-[2-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-5-methyl-2H-pyran-2-acetic acid
  • Antibiotic 61477

Work with Salinomycin

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.

Salinomycin sodium55721-31-8Salt

Similar compounds

Lasalocid sodium25999-20-638 % similar Monensin17090-79-833 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook