BERAPROST

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Synonyms
Status
Molecule Category Free-form
ATC B01AC19
UNII 35E3NJJ4O6
EPA CompTox DTXSID7049136

Structure

InChI Key CTPOHARTNNSRSR-APJZLKAGSA-N
Smiles CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O
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)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30O5
Molecular Weight 398.5
AlogP 3.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 86.99
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 29.0

Related Entries

Cross References

Resources Reference
ChEBI 135633
ChEMBL CHEMBL1207745
DrugCentral 343
FDA SRS 35E3NJJ4O6
Guide to Pharmacology 1967
PubChem 6917951
SureChEMBL SCHEMBL16904620
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