21-(Acetyloxy) Tetraene (3-TR)

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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

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 Formula	C₂₃H₂₆O₄
Molecular Weight	366.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	366.18310931 g/mol
Monoisotopic Mass	366.18310931 g/mol
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	856
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1