chempirical

Calcium mupirocin dihydrate

C52H90CaO20CAS 115074-43-61075.35 g/mol

Open in Covalent MOL file
OOO−OOOOHHOHOOOO−OOOOHOHHOH2OH2OCa2+
AlcoholAlkeneCarboxylic acidEpoxideEsterEther

Properties

Molecular formula
C52H90CaO20
Molar mass
1075.35 g/mol
Exact mass
1074.5651 Da
Melting point
132–139 °C
logP
1.39Crippen estimate
Polar surface area
177.6 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
16
Stereocentres
S, S, S, S, S, S, R, R, S, S, S, S, 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
115074-43-6
SMILES
CC(=CC(=O)OCCCCCCCCC([O-])=O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.CC(=CC(=O)OCCCCCCCCC([O-])=O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca+2]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

4 names
  • L-Talo-Non-2-enonic acid, 5,9-anhydro-2,3,4,8-tetradeoxy-8-[[3-(2-hydroxy-1-methylpropyl)oxiranyl]methyl]-3-methyl-, 8-carboxyoctyl ester, calcium salt (2:1), dihydrate, [2E,8[2S,3S(1S,2S)]]-
  • L-Talo-Non-2-enonic acid, 5,9-anhydro-2,3,4,8-tetradeoxy-8-[(2S,3S)-[3-[(1S,2S)-2-hydroxy-1-methylpropyl]-2-oxiranyl]methyl]-3-methyl-, 8-carboxyoctyl ester, calcium salt, hydrate (2:1:2)
  • Mupirocin calcium hydrate
  • Mupirocin calcium dihydrate

Work with Calcium mupirocin dihydrate

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.

Mupirocin12650-69-0Free acid

Similar compounds

Pseudomonic acid F167842-64-076 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook