CAS 32981-86-5

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Also known as: 32981-86-5, 10-deacetylbaccatin, 10-deacetylbaccatine iii, 4k6eww2z45, Chebi:18193, 10-deacetyl baccatin iii

Molecular Formula

C₂₉H₃₆O₁₀

Molecular Weight

544.6 g/mol

InChI Key

YWLXLRUDGLRYDR-ZHPRIASZSA-N

FDA UNII

4K6EWW2Z45

10-deacetylbaccatin III is a natural product found in Corylus avellana, Taxus wallichiana, and other organisms with data available.

1 2D Structure

CAS 32981-86-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(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[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

2.1.2 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

2.1.3 InChI Key

YWLXLRUDGLRYDR-ZHPRIASZSA-N

2.1.4 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

2.1.5 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 MeSH Synonyms

1. 10-db Iii

2. 10-deacetyl-baccatine Iii

3. 10-deacetylbaccatine Iii

2.3.2 Depositor-Supplied Synonyms

1. 32981-86-5

2. 10-deacetylbaccatin

3. 10-deacetylbaccatine Iii

4. 4k6eww2z45

5. Chebi:18193

6. 10-deacetyl Baccatin Iii

7. 10-o-deacetylbaccatin Iii

8. 10-dab (10-deacetylbaccatin)

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

10. 10-dab Iii

11. 10-deacetylbaccatin-iii

12. Zoate

13. Unii-4k6eww2z45

14. Nsc-251677

15. 10-deacetylbaccatiniii

16. 10-deactyl Baccatin Iii

17. Schembl33495

18. 10-db Iii

19. Mls006011993

20. Baccatin Iii, 10-deacetyl-

21. Chembl393912

22. 10-deacetyl-baccatin Iii

23. Dtxsid80865659

24. Act02594

25. Ex-a3597

26. Zinc4102178

27. Mfcd09027979

28. S2409

29. 10.beta.-deacetylbaccatin Iii

30. Akos025401509

31. Ccg-269977

32. Cs-1052

33. Nsc 251677

34. 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)-

35. Ac-20218

36. Hy-16565

37. Smr004703546

38. D4148

39. F12951

40. Ab01566852_01

41. A875464

42. Q163856

43. Q-200096

44. Brd-k96631475-001-04-0

45. 10-deacetylbaccatin Iii From Taxus Baccata, >=95% (hplc)

46. 10-deacetylbaccatin Iii, Antibiotic For Culture Media Use Only

47. 10-deacetylbaccatin Iii; 10-dab Iii; 10-deacetyl Baccatin Iii;10-deacetylbaccatin Iii

48. (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-methan

49. (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 Ben

50. (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

51. 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)

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₆O₁₀
Molecular Weight	544.6 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	544.23084734 g/mol
Monoisotopic Mass	544.23084734 g/mol
Topological Polar Surface Area	160 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1090
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