CAS 111149-94-1

Chemistry

Chemistry

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Also known as: 7-epi 10-desacetyl paclitaxel, 78454-17-8, 10-deacetyl-7-epipaclitaxel, Paclitaxel related compound b, 111149-94-1, Pf8td9q8g5

Molecular Formula

C₄₅H₄₉NO₁₃

Molecular Weight

811.9 g/mol

InChI Key

TYLVGQKNNUHXIP-DIYBZAJCSA-N

FDA UNII

PF8TD9Q8G5

(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoate is a natural product found in Taxus cuspidata with data available.

1 2D Structure

CAS 111149-94-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,3R,4S,7R,9R,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-DIYBZAJCSA-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

PF8TD9Q8G5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 10-deacetyl-7-epi-taxol

2. 10-deacetyl-7-epitaxol

3. 10-deacetyltaxol

2.3.2 Depositor-Supplied Synonyms

1. 7-epi 10-desacetyl Paclitaxel

2. 78454-17-8

3. 10-deacetyl-7-epipaclitaxel

4. Paclitaxel Related Compound B

5. 111149-94-1

6. Pf8td9q8g5

7. 10-deacetyl-7-epitaxol

8. 10-deacetyl-7-epi-taxol

9. [(1s,2s,3r,4s,7r,9r,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. 2'-epi-3'-epi-10-deacetyltaxol

11. Unii-pf8td9q8g5

12. Chembl500852

13. 7-epi 10-desacetyl Paclitaxel?

14. 10-o-deacetyl-7-epi-paclitaxel

15. Dtxsid90559294

16. Mfcd07779154

17. Zinc94303279

18. Akos037515411

19. Cs-1143

20. Ac-34302

21. Hy-77572

22. Paclitaxel Related Compound B [usp-rs]

23. A927989

24. (5beta,7alpha,10beta,13alpha)-4-(acetyloxy)-13-{[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy}-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl Benzoate

25. Benzenepropanoic Acid, .beta.-(benzoylamino)-.alpha.-hydroxy-, (2ar,4r,4as,6r,9s,11s,12s,12ar,12bs)-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, (.alpha.r,.beta.s)-

26. Benzenepropanoic Acid, Beta-(benzoylamino)-alpha-hydroxy-, (2ar,4r,4as,6r,9s,11s,12s,12ar,12bs)-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)

2.4 Create Date

2007-02-09

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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CAS 111149-94-1

CAS 111149-94-1

Chemistry

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