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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

Beraprost Sodium
1 2D Structure

Beraprost Sodium

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 Weight 420.5 g/mol
Molecular Formula C24H29NaO5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass420.19126830 g/mol
Monoisotopic Mass420.19126830 g/mol
Topological Polar Surface Area89.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity665
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

API Reference Price

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24-Jan-2024
24-Jan-2024
KGS
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