chempirical

Nigericin

C40H68O11CAS 28380-24-7724.97 g/mol

Open in Covalent MOL file
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AcetalAlcoholCarboxylic acidEther

Properties

Molecular formula
C40H68O11
Molar mass
724.97 g/mol
Exact mass
724.4762 Da
Melting point
183–185 °C
logP
5.71Crippen 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
28380-24-7
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
InChIKey
DANUORFCFTYTSZ-SJSJOXFOSA-N
InChI
InChI=1S/C40H68O11/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

9 names
  • 1,6-Dioxaspiro[4.5]decane, nigericin deriv.
  • Polyetherin A
  • X 464
  • Azalomycin M
  • Antibiotic X 464
  • Antibiotic K 178
  • Helixin C
  • Stereoisomer of tetrahydro-6-[[9-methoxy-2,4,10-trimethyl-2-[octahydro-2,3′-dimethyl-5′-[tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl][2,2′-bifuran]-5-yl]-1,6-dioxaspiro[4.5]dec-7-yl]methyl]-α,3-dimethyl-2H-pyran-2-acetic acid
  • Antibiotic M 2

Work with 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.

Sodium nigericin28643-80-3Salt

Similar compounds

Monensin17090-79-852 % similar Monensin sodium22373-78-043 % similar Maduramycin ammonium84878-61-537 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook