Estradiene dione-3-keta

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Also known as: 5571-36-8, Estra-5(10),9(11)-diene-3,17-dione 3-ethylene ketal, (8s,13s,14s)-13-methyl-1,2,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(4h)-one, (8s,13s,14s)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one, 3-ethylene dioxy-17-oxo-13-methyl estra-5(10)9(11)-diene, Spiro[1,3-dioxolan-2,3'-estra-5'(10'),9'(11')-dien]-17'-one

Molecular Formula

C₂₀H₂₆O₃

Molecular Weight

314.4 g/mol

InChI Key

XUOQKQRMICQUQC-AOIWGVFYSA-N

1 2D Structure

CAS 5571-36-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,13S,14S)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

2.1.2 InChI

InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1

2.1.3 InChI Key

XUOQKQRMICQUQC-AOIWGVFYSA-N

2.1.4 Canonical SMILES

CC12CC=C3C(C1CCC2=O)CCC4=C3CCC5(C4)OCCO5

2.1.5 Isomeric SMILES

C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CCC4=C3CCC5(C4)OCCO5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5571-36-8

2. Estra-5(10),9(11)-diene-3,17-dione 3-ethylene Ketal

3. (8s,13s,14s)-13-methyl-1,2,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(4h)-one

4. (8s,13s,14s)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

5. 3-ethylene Dioxy-17-oxo-13-methyl Estra-5(10)9(11)-diene

6. Spiro[1,3-dioxolan-2,3'-estra-5'(10'),9'(11')-dien]-17'-one

7. Mfcd08062585

8. 3-ethylene Dioxy-17-oxo Estra-5(10), 9(11)-diene

9. Cyclic 3-(1,2-ethanediylacetale)-estra-5(10),9(11)-diene-3,17-dione

10. Ec 427-230-8

11. Schembl1173789

12. 3,3-(ethylenedioxy)estra-5(10),9(11)-dien-17-one

13. Dtxsid30427741

14. Bcp13464

15. Zinc4026276

16. Stl556506

17. Akos015840140

18. Akos016011499

19. Cs-w007969

20. Gs-3157

21. (8s,13s,14s)-13-methyl-1,4,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2h)-one

22. Ac-28722

23. E0918

24. 571e368

25. A870115

26. Q-102805

27. 3,3-ethylenedioxyestra-5(10), 9(11)-dien-17-one

28. 3,3-ethylenedioxyestra-5(10),9(11)-diene-17-one

29. 3-ethylenedioxy-estra-5(10), 9(11)-dien-17-one

30. Q63395993

31. 3,3-(ethylenedioxy)estra-5(10),9(11)-diene-17-one

32. 3,3-ethylenedioxy-estra-5(10),9(11)-diene-17-one

33. 3-ethylene Dioxy-17-oxo Estra-5 (10), 9(11)-diene

34. Cyclic 3-(1,2-ethanediyl Acetal) Estra-5(10),9(11)-diene-3,17-dione

35. (10's,11's,15's)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0?,?.0??,??]heptadecane]-1'(17'),2'(7')-dien-14'-one

36. (10's,11's,15's)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-1'(17'),2'(7')-dien-14'-one

2.3 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₆O₃
Molecular Weight	314.4 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	314.18819469 g/mol
Monoisotopic Mass	314.18819469 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	623
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1