chempirical

Misoprostol

C22H38O5CAS 59122-46-2382.54 g/mol

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Properties

Molecular formula
C22H38O5
Molar mass
382.54 g/mol
Exact mass
382.2719 Da
logP
3.95Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
13
Stereocentres
S, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
59122-46-2
SMILES
CCCCC(C)(O)C/C=C/[C@H]1[C@H](CCCCCCC(=O)OC)C(=O)C[C@@H]1O
InChIKey
OJLOPKGSLYJEMD-YUQTXCCYNA-N
InChI
InChI=1/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/s2

Weigh it out

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

Names and synonyms

8 names
  • Prost-13-en-1-oic acid, 11,16-dihydroxy-16-methyl-9-oxo-, methyl ester, (11α,13E)-(±)-
  • SC 29333
  • Cytotec
  • Misoprostil
  • Misogon
  • Isprelor
  • Misoprost
  • Misotac

Work with Misoprostol

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

Similar compounds

Prostaglandin E1745-65-347 % similar Methyl 12-hydroxystearate141-23-144 % similar Methyl ricinoleate141-24-243 % similar Limaprost74397-12-942 % similar Methyl dihydrojasmonate24851-98-739 % similar Methyl oleate112-62-939 % similar Methyl elaidate1937-62-839 % similar (11α)-16,16-Difluoro-11-hydroxy-9,15-dioxoprostan-1-oic acid136790-76-638 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook