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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Treprostinil palmitil, Hexadecyl treprostinil, Ins1009, 1706528-83-7, Treprostinil palmitil [inn], Treprostinil palmitil [usan]

Molecular Formula

C₃₉H₆₆O₅

Molecular Weight

614.9 g/mol

InChI Key

XOKCXRVJBBLBSX-HDMCCQRMSA-N

FDA UNII

8GJK87S89F

1 2D Structure

Treprostinil Palmitil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexadecyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

2.1.2 InChI

InChI=1S/C39H66O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-26-43-39(42)30-44-38-23-20-21-31-27-35-32(28-36(31)38)29-37(41)34(35)25-24-33(40)22-18-6-4-2/h20-21,23,32-35,37,40-41H,3-19,22,24-30H2,1-2H3/t32-,33-,34+,35-,37+/m0/s1

2.1.3 InChI Key

XOKCXRVJBBLBSX-HDMCCQRMSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCOC(=O)COC1=CC=CC2=C1CC3CC(C(C3C2)CCC(CCCCC)O)O

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)COC1=CC=CC2=C1C[C@H]3C[C@H]([C@@H]([C@H]3C2)CC[C@H](CCCCC)O)O

2.2 Other Identifiers

2.2.1 UNII

8GJK87S89F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Treprostinil Palmitil

2. Hexadecyl Treprostinil

3. Ins1009

4. 1706528-83-7

5. Treprostinil Palmitil [inn]

6. Treprostinil Palmitil [usan]

7. 8gjk87s89f

8. Unii-8gjk87s89f

9. Treprostinil Palmitil [usan:inn]

10. Ins-1009

11. Who 11087

12. Hexadecyl 2-[[(1r,2r,3as,9as)-2-hydroxy-1-[(3s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[g]naphthalen-5-yl]oxy]acetate

13. Chembl4650232

14. Schembl22596768

15. Glxc-26976

16. Akos040756993

17. Ms-30736

18. Hy-109163

19. Cs-0116342

20. Q27270416

21. Acetic Acid, 2-(((1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3s)- 3-hydroxyoctyl)-1h-benz(f)inden-5-yl)oxy)-, Hexadecyl Ester

22. Hexadecyl 2-(((1r,2r,3as,9as)-2-hydroxy-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta(b)naphthalen-5-yl)oxy)acetate

2.4 Create Date

2015-03-18

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₆₆O₅
Molecular Weight	614.9 g/mol
XLogP3	12.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	26
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	76
Heavy Atom Count	44
Formal Charge	0
Complexity	727
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1