chempirical

Sodium nigericin

C40H67NaO11CAS 28643-80-3746.95 g/mol

Open in Covalent MOL file
OO−OOOOOOOHHOONa+
AcetalAlcoholCarboxylic acidEther

Properties

Molecular formula
C40H67NaO11
Molar mass
746.95 g/mol
Exact mass
746.4581 Da
logP
5.32Crippen estimate
Polar surface area
142.4 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
9
Stereocentres
R, R, R, S, R, R, R, S, R, S, R, R, S, R, R, S, S, R, Rin 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
28643-80-3
SMILES
CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C([O-])=O)O2)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C.[Na+]
InChIKey
JDJBSPPSXYLDJN-PDEFJWSRSA-N
InChI
InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+;/m0./s1

Weigh it out

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

Names and synonyms

5 names
  • Nigericin, sodium salt (1:1)
  • Nigericin, monosodium salt
  • 1,6-Dioxaspiro[4.5]decane, nigericin deriv.
  • Nigericin sodium salt
  • NSC 292567

Work with Sodium nigericin

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.

Nigericin28380-24-7Free acid

Similar compounds

Monensin sodium22373-78-054 % similar Monensin17090-79-844 % similar Maduramycin ammonium84878-61-535 % similar Salinomycin sodium55721-31-831 % similar

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

Elsewhere

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