CAS 78432-77-6

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Also known as: Deacetyltaxol, 78432-77-6, 10-desacetyl paclitaxel, 10-deacetylpaclitaxel, 10-deacetyl-paclitaxel, B77r96ljlk

Molecular Formula

C₄₅H₄₉NO₁₃

Molecular Weight

811.9 g/mol

InChI Key

TYLVGQKNNUHXIP-MHHARFCSSA-N

FDA UNII

B77R96LJLK

10-Deacetyltaxol is an analog of paclitaxel with antineoplastic activity. 10-Deacetyltaxol binds to and stabilizes the resulting microtubules, thereby inhibiting microtubule disassembly which results in cell- cycle arrest at the G2/M phase and apoptosis.

1 2D Structure

CAS 78432-77-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-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/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

2.1.3 InChI Key

TYLVGQKNNUHXIP-MHHARFCSSA-N

2.1.4 Canonical SMILES

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(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]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O

2.2 Other Identifiers

2.2.1 UNII

B77R96LJLK

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 10-deacetyl-7-epi-taxol

2. 10-deacetyl-7-epitaxol

2.3.2 Depositor-Supplied Synonyms

1. Deacetyltaxol

2. 78432-77-6

3. 10-desacetyl Paclitaxel

4. 10-deacetylpaclitaxel

5. 10-deacetyl-paclitaxel

6. B77r96ljlk

7. 7-epi-10-deacetyl-taxol

8. 10-deacetyl-7-epitaxol

9. [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] Benzoate

10. 10-deacetyl Taxol

11. 10-deacetyl-7-epi-taxol

12. 10-desacetylpaclitaxel

13. Unii-b77r96ljlk

14. 10-desacetyltaxol

15. Deacetyl Paclitaxel

16. Bkr

17. 10-deacetyl Paclitaxel

18. 7-epi-10-deacetyl Taxol

19. Deacetyltaxol10-deacetyltaxol

20. 10-dat

21. Chembl302324

22. Schembl13043169

23. Dtxsid00999763

24. Hy-n1391

25. Mfcd01075780

26. S3933

27. Zinc94303247

28. Akos030242787

29. Ccg-270505

30. As-57909

31. Cs-0016811

32. Q27274453

33. (2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2r,3s)-3-[(benzenecarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl Benzoate

34. Benzenepropanoic Acid, Beta-(benzoylamino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1h-cyclodeca(3,4)benz(1,2-b)oxet-9-yl Ester, (2ar-(2aalpha,4beta,4abeta,6beta,9alpha(alphar*,betas*),11alpha,12alpha,12aalpha,12balpha))-

35. N-(3-{[4-(acetyloxy)-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic Acid

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₄₉NO₁₃
Molecular Weight	811.9 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	12
Exact Mass	811.32039062 g/mol
Monoisotopic Mass	811.32039062 g/mol
Topological Polar Surface Area	215 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1680
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1