21-(Acetyloxy) Tetraene (3-TR) manufacturers and suppliers on PharmaCompass

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Also known as: 37413-91-5, 2-((8s,10s,13s,14s)-10,13-dimethyl-3-oxo-6,7,8,10,12,13,14,15-octahydro-3h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate, 21-acetoxypregna-1,4,9(11),16-tetraene-3,20-dione, 3,20-dioxopregna-1,4,9(11),16-tetraen-21-yl acetate, 21-(acetyloxy)-pregna-1,4,9(11),16-tetraene-3,20-dione, [2-[(8s,10s,13s,14s)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Molecular Formula
C23H26O4
Molecular Weight
366.4  g/mol
InChI Key
UFEOMHFPJREVTP-PTRHGPIFSA-N

21-(Acetyloxy) Tetraene (3-TR)
1 2D Structure

21-(Acetyloxy) Tetraene (3-TR)

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
2.1.2 InChI
InChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1
2.1.3 InChI Key
UFEOMHFPJREVTP-PTRHGPIFSA-N
2.1.4 Canonical SMILES
CC(=O)OCC(=O)C1=CCC2C1(CC=C3C2CCC4=CC(=O)C=CC43C)C
2.1.5 Isomeric SMILES
CC(=O)OCC(=O)C1=CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)C=C[C@@]43C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 37413-91-5

2. 2-((8s,10s,13s,14s)-10,13-dimethyl-3-oxo-6,7,8,10,12,13,14,15-octahydro-3h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl Acetate

3. 21-acetoxypregna-1,4,9(11),16-tetraene-3,20-dione

4. 3,20-dioxopregna-1,4,9(11),16-tetraen-21-yl Acetate

5. 21-(acetyloxy)-pregna-1,4,9(11),16-tetraene-3,20-dione

6. [2-[(8s,10s,13s,14s)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Acetate

7. Pregna-1,4,9(11),16-tetraene-3,20-dione, 21-(acetyloxy)-

8. Einecs 253-497-3

9. Schembl8752386

10. Chembl2348787

11. Dtxsid60190855

12. Amy28659

13. Bcp10593

14. Pregna-1,4,9(11),16-tetraene-3,20-dione,21-(acetyloxy)-

15. Mfcd07783010

16. Zinc77270453

17. Akos016003151

18. Ac-8111

19. As-69509

20. Hy-136340

21. Cs-0128303

22. D92995

23. 413t915

24. A874119

25. W-106538

26. 21-acetoxypregna-1,4,9(11),16-tetrene-3,20-dione

27. 21-acetoxypregna-1,4,9(11),16(17)-tetraene-3,20-dione

28. 2-[(3as,3bs,9as,11as)-9a,11a-dimethyl-7-oxo-3h,3ah,3bh,4h,5h,7h,9ah,11h,11ah-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl Acetate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 366.4 g/mol
Molecular Formula C23H26O4
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass366.18310931 g/mol
Monoisotopic Mass366.18310931 g/mol
Topological Polar Surface Area60.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity856
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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