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ACTIVE PHARMA INGREDIENTS

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Also known as: 58497-00-0, Rs-2362, D04s7vlm8q, 6alpha,9-difluoro-11beta-hydroxy-16alpha,17-[isopropylidenebis(oxy)]pregna-1,4-diene-3,20-dione 21-propionate, [2-[(1s,2s,4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate, Procinonida

Molecular Formula

C₂₇H₃₄F₂O₇

Molecular Weight

508.5 g/mol

InChI Key

UBOIMZIXNXGQOH-RTWVSBIPSA-N

FDA UNII

D04S7VLM8Q

1 2D Structure

Procinonide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate

2.1.2 InChI

InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15-,16-,18-,19-,21+,24-,25-,26-,27+/m0/s1

2.1.3 InChI Key

UBOIMZIXNXGQOH-RTWVSBIPSA-N

2.1.4 Canonical SMILES

CCC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C

2.1.5 Isomeric SMILES

CCC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C

2.2 Other Identifiers

2.2.1 UNII

D04S7VLM8Q

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 58497-00-0

2. Rs-2362

3. D04s7vlm8q

4. 6alpha,9-difluoro-11beta-hydroxy-16alpha,17-[isopropylidenebis(oxy)]pregna-1,4-diene-3,20-dione 21-propionate

5. [2-[(1s,2s,4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] Propanoate

6. Procinonida

7. Procinonidum

8. 6alpha,9-difluoro-11beta-hydroxy-16alpha,17-(isopropylidenebis(oxy))pregna-1,4-diene-3,20-dione 21-propionate

9. Procinonide [usan:inn]

10. Procinonidum [inn-latin]

11. Unii-d04s7vlm8q

12. Procinonida [inn-spanish]

13. Einecs 261-289-9

14. Fluocinolone Acetonide 21-propionate

15. Procinonide [inn]

16. Procinonide (usan/inn)

17. Procinonide [usan]

18. Schembl8410

19. Procinonide [mart.]

20. Procinonide [who-dd]

21. Chembl2106554

22. Dtxsid501024163

23. Zinc4214190

24. 6alpha,9-difluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione Cyclic 16,17-acetal With Acetone, 21-propionate

25. D05616

26. Q27275923

27. 6.alpha.,9-difluoro-11.beta.,16.alpha.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione Cyclic 16,17-acetal With Acetone, 21-propionate

28. Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-21-(1-oxopropoxy)-, (6.alpha.,11.beta.,16.alpha)-

29. Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-21-(1-oxopropoxy)-, (6alpha,11beta,16alpha)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₄F₂O₇
Molecular Weight	508.5 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	508.22725974 g/mol
Monoisotopic Mass	508.22725974 g/mol
Topological Polar Surface Area	99.1 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1