Shanghai Daishang Chemical

CAS 78432-77-6

Chemistry, 1 End Use API, 16 Related Intermediates

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2 Suppliers

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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

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(4S,5R)-3-Benzoyl-2-(4-methoxyphenyl)-4-phenyl-5- oxazo...

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CAS Number

949023-16-9

End Use API

Paclitaxel

About the Company

Shanghai Daishang Chemical Co., Ltd. established in January 2005, sticking to the guiding principle "Tech...

Shanghai Daishang Chemical Co., Ltd. established in January 2005, sticking to the guiding principle "Technical innovation, Quality Orientation", we practice best of technology innovation, optimized management and robust service system for our customers. Daishang Chem is specialized in the researching, manufacturing, sales and marketing of API & Its Intermediates as well as other Fine Chemicals, taking great advantages of professional and proficient staff, based on three chemical manufacturing sites and one GMP manufacturing workshops in Liaoning, Henan and Zhejiang provinces, and one R&D laboratory in Zhangjiang Hi-tech Park.

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