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Overview of CAS 32981-86-5

Client Email Product
4K6EWW2Z45
PharmaCompass
4K6EWW2Z45
Also known as: 32981-86-5, Unii-4k6eww2z45, 10-deacetylbaccatin, 10-deacetylbaccatine iii, Chebi:18193, 10-dab (10-deacetylbaccatin)
Molecular Formula
C29H36O10
Molecular Weight
544.597  g/mol
InChI Key
YWLXLRUDGLRYDR-ZHPRIASZSA-N
FDA UNII
4K6EWW2Z45

1 2D Structure

4K6EWW2Z45

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
2.1.2 InChI Key
YWLXLRUDGLRYDR-ZHPRIASZSA-N
2.1.3 Canonical SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
2.1.4 Isomeric SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
2.2 Other Identifiers
2.2.1 UNII
4K6EWW2Z45
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 32981-86-5

2. Unii-4k6eww2z45

3. 10-deacetylbaccatin

4. 10-deacetylbaccatine Iii

5. Chebi:18193

6. 10-dab (10-deacetylbaccatin)

7. 5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate

8. 10-deacetyl Baccatin Iii

9. Mfcd00132913

10. Ac1l4bzl

11. 10-deactyl Baccatin Iii

12. 10-o-deacetylbaccatin Iii

13. Schembl33495

14. Mls006011993

15. 4k6eww2z45

16. Chembl393912

17. Stock1n-38774

18. Molport-002-518-397

19. Ywlxlrudglrydr-zhpriaszsa-n

20. Nzo[1,2-b]oxet-12-yl Benzoate

21. Act02594

22. Zinc4102178

23. 10-deacetyl Baccatin (iii)

24. S2409

25. Akos025401509

26. Cs-1052

27. Mcule-9779218945

28. 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-

29. Ac-20218

30. Hy-16565

31. Pl001051

32. Smr004703546

33. Sy016794

34. Ab0013127

35. Ab2000561

36. D4148

37. C11700

38. Ab01566852_01

39. Q-200096

40. 3b1-004389

41. 10-deacetylbaccatin Iii From Taxus Baccata, >=95% (hplc)

42. 10-deacetylbaccatin Iii, Antibiotic For Culture Media Use Only

43. (1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-(acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0(3),(1)?.0?,?]heptadec-13-en-2-yl Benzoate

44. (1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-(acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0?,??.0?,?]heptadec-13-en-2-yl Benzoate

45. (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1h-7,11-methanocyclodeca[3,4]be

46. (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1h-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl Benzoate

2.4 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 544.597 g/mol
Molecular Formula C29H36O10
XLogP30.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass544.231 g/mol
Monoisotopic Mass544.231 g/mol
Topological Polar Surface Area160 A^2
Heavy Atom Count39
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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