Beraprost

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Also known as: 88475-69-8, Befraprost, Procyclin, Esuberaprostsodium, Procylin (tn), Schembl1477992

Molecular Formula

C₂₄H₂₉NaO₅

Molecular Weight

420.5 g/mol

InChI Key

YTCZZXIRLARSET-UEIGIMKUSA-M

1 2D Structure

Beraprost

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-[2-hydroxy-1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

2.1.2 InChI

InChI=1S/C24H30O5.Na/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);/q;+1/p-1/b13-12+;

2.1.3 InChI Key

YTCZZXIRLARSET-UEIGIMKUSA-M

2.1.4 Canonical SMILES

CC#CCC(C)C(C=CC1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)[O-])O)O.[Na+]

2.1.5 Isomeric SMILES

CC#CCC(C)C(/C=C/C1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)[O-])O)O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 88475-69-8

2. Befraprost

3. Procyclin

4. Esuberaprostsodium

5. Procylin (tn)

6. Schembl1477992

7. Beraprost Sodium (jp17/usan)

8. Akos015899684

9. D01551

10. 2,3,3a-8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-1h-cyclopenta[b]benzofuran-5-butanoic Acid, Sodium Salt

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₉NaO₅
Molecular Weight	420.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	420.19126830 g/mol
Monoisotopic Mass	420.19126830 g/mol
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	665
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2