1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[(1S)-5-[2-[5-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate

2.1.2 InChI

InChI=1S/C25H27NO5.Na/c1-3-23-22(26-25(31-23)16-6-8-19(29-2)9-7-16)12-13-30-20-10-11-21-17(14-20)4-5-18(21)15-24(27)28;/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,27,28);/q;+1/p-1/t18-;/m0./s1

2.1.3 InChI Key

ICCAFCVDQOALPN-FERBBOLQSA-M

2.1.4 Canonical SMILES

CCC1=C(N=C(O1)C2=CC=C(C=C2)OC)CCOC3=CC4=C(C=C3)C(CC4)CC(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

CCC1=C(N=C(O1)C2=CC=C(C=C2)OC)CCOC3=CC4=C(C=C3)[C@@H](CC4)CC(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

YZ6UUQ5JUZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Db-959 Sodium Salt

2. Yz6uuq5juz

3. T3d-959 Sodium Salt

4. Ppar

5. A/

6. A Agonist 1 (sodium)

7. 1258076-66-2

8. Unii-yz6uuq5juz

9. Hy-120596

10. Cs-0078411

11. 1h-indene-1-acetic Acid, 5-(2-(5-ethyl-2-(4-methoxyphenyl)-4-oxazolyl)ethoxy)-2,3-dihydro-, Sodium Salt (1:1), (1s)-

12. Cas Registry Number 1258076-66-2 (component: 1257641-15-8) ~5 C25 H27 N O5 . Na 1h-indene-1-acetic Acid, 5-(2-(5-ethyl-2-(4-methoxyphenyl)-4-oxazolyl)ethoxy)-2,3-dihydro-, Sodium Salt (1:1), (1s)-

2.4 Create Date

2011-01-24

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₆NNaO₅
Molecular Weight	443.5 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	443.17086721 g/mol
Monoisotopic Mass	443.17086721 g/mol
Topological Polar Surface Area	84.6 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	585
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

T3D-959 Sodium

T3D-959 Sodium

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