Also known as: 60135-22-0, Rs-40584, K4u2kco2ou, (1s,2s,4r,8s,9s,11s,12r,13s,19s)-8-(2,2-dimethoxyacetyl)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one, Flumoxonida, Flumoxonidum

Molecular Formula

C₂₆H₃₄F₂O₇

Molecular Weight

496.5 g/mol

InChI Key

IUIYEHXOIMMQJY-NGXOUOCZSA-N

FDA UNII

K4U2KCO2OU

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14-,15-,17-,18-,19+,23-,24-,25-,26-/m0/s1

2.1.3 InChI Key

IUIYEHXOIMMQJY-NGXOUOCZSA-N

2.1.4 Canonical SMILES

CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)C(OC)OC)C)O)F)C)F)C

2.1.5 Isomeric SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)C(OC)OC)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O

2.2 Other Identifiers

2.2.1 UNII

K4U2KCO2OU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 60135-22-0

2. Rs-40584

3. K4u2kco2ou

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

5. Flumoxonida

6. Flumoxonidum

7. Unii-k4u2kco2ou

8. Flumoxonide [usan:inn]

9. Flumoxonidum [inn-latin]

10. Flumoxonida [inn-spanish]

11. Einecs 262-074-2

12. Rs 40584

13. Flumoxonide [inn]

14. Flumoxonide (usan/inn)

15. Flumoxonide [usan]

16. Schembl123710

17. Chembl2104361

18. Dtxsid90208876

19. 6alpha,9-difluoro-11beta,16alpha,17-trihydroxy-3,20-dioxopregna-1,4-dien-21-al 21-(dimethyl Acetal) Cyclic 16,17-acetal With Acetone

20. D04212

21. Q27281963

22. 6.alpha.,9-difluoro-11.beta.,16.alpha.,17-trihydroxy-3,20-dioxopregna-1,4-dien-21-al 21-(dimethyl Acetal) Cyclic 16,17-acetal With Acetone

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

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

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₄F₂O₇
Molecular Weight	496.5 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	496.22725974 g/mol
Monoisotopic Mass	496.22725974 g/mol
Topological Polar Surface Area	91.3 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	1020
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

Flumoxonide

Flumoxonide

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