10-Deacetylbaccatin- III

Synopsis, Chemistry

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Also known as: 32981-86-5, Mls002702103, Nsc251677, 10-deacetylbaccatin-iii, 10-dab iii, Docetaxel impurity 3

Molecular Formula

C₂₉H₃₆O₁₀

Molecular Weight

544.6 g/mol

InChI Key

YWLXLRUDGLRYDR-UHFFFAOYSA-N

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

1 2D Structure

10-Deacetylbaccatin- III

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(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

2.1.3 InChI Key

YWLXLRUDGLRYDR-UHFFFAOYSA-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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 32981-86-5

2. Mls002702103

3. Nsc251677

4. 10-deacetylbaccatin-iii

5. 10-dab Iii

6. Docetaxel Impurity 3

7. 10-deacetyl Baccatin Iii

8. 7-epi-10-deacetyl-baccatin Iii

9. Nsc-251677

10. Tetrol Fr. Taxus Brevifolia

11. Schembl432541

12. 10-dab

13. Chembl1713307

14. 10-deacetylbaccatin (10-dab)

15. 8-epi-10-deacety Baccatin Iii

16. Bcp07070

17. Bcp29274

18. Stl565984

19. Akos015895539

20. Akos024288610

21. Ac-8253

22. Ls-15262

23. Nci60_002012

24. Smr001565671

25. Ft-0665489

26. Ft-0665490

27. Ft-0700873

28. 10-deacetyl Pound>>7-epi-10-dab Pound>>docetaxel 7-epi-dab-impurity

29. 10-deacetylbaccatin; 10-deacetylbaccatin Iii; 10-deacetylbaccatin-iii

30. 4-(acetyloxy)-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl Benzoate

31. [(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^{3,10.0^{4,7]heptadec-13-en-2-yl] Benzoate

2.3 Create Date

2005-03-26

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	0
Undefined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1