chempirical

Beraprost

C24H30O5CAS 88430-50-6398.50 g/mol

Open in Covalent MOL file
OHOHOOHO
AlcoholAlkeneAlkyneCarboxylic acidEther

Properties

Molecular formula
C24H30O5
Molar mass
398.50 g/mol
Exact mass
398.2093 Da
logP
3.29Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
8

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
88430-50-6
SMILES
CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21
InChIKey
CTPOHARTNNSRSR-UHFFFAOYSA-N
InChI
InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)

Weigh it out

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

Names and synonyms

5 names
  • MDL 201229
  • ML 1229
  • 1H-Cyclopenta[b]benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-yn-1-yl)-
  • 1H-Cyclopenta[b]benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-
  • 2,3,3a,8b-Tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-yn-1-yl)-1H-cyclopenta[b]benzofuran-5-butanoic acid

Work with Beraprost

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.

Beraprost sodium88475-69-8Salt

Similar compounds

Iloprost73873-87-750 % similar Iloprost78919-13-850 % similar Prostacyclin35121-78-933 % similar 3-(2,3-Dimethoxyphenyl)propanoic acid10538-48-432 % similar Cloprostenol40665-92-730 % similar D-Cloprostenol54276-21-030 % similar

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

Same formula

δ9,11-Eplerenone95716-70-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook