Cas no 111149-94-1 (7-EPI-10-DEACETYL-TAXOL)

7-EPI-10-DEACETYL-TAXOL structure
7-EPI-10-DEACETYL-TAXOL structure
Product Name:7-EPI-10-DEACETYL-TAXOL
CAS No:111149-94-1
MF:C45H49NO13
MW:811.869474172592
CID:91378
PubChem ID:14355298
Update Time:2025-04-18

7-EPI-10-DEACETYL-TAXOL Chemical and Physical Properties

Names and Identifiers

    • 7-EPI-10-DEACETYL-TAXOL
    • 2'-epi-3'-epi-10-Deacetyltaxol
    • paclitaxel iMpurity II
    • 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)
    • DTXSID90559294
    • PACLITAXEL IMPURITY H [EP IMPURITY]
    • (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
    • UNII-PF8TD9Q8G5
    • CS-1143
    • 78454-17-8
    • 10-O-Deacetyl-7-epi-paclitaxel
    • 7-Epi-10-deacetyltaxol
    • 7-Epi 10-Desacetyl Paclitaxel
    • PD054526
    • 111149-94-1
    • [(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
    • MS-31505
    • AC-34302
    • 10-Deacetyl-7-epitaxol
    • AKOS037515411
    • 10-Deacetyl-7-epi-taxol
    • 4-(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7alpha,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
    • CHEMBL500852
    • (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(3),(1)?.0?,?]HEPTADEC-13-EN-2-YL BENZOATE
    • HY-77572
    • A927989
    • PF8TD9Q8G5
    • 10-DEACETYL-7-EPIPACLITAXEL
    • 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)-
    • 7-Epi 10-desacetyl paclitaxel?
    • 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
    • InChI Key： TYLVGQKNNUHXIP-DIYBZAJCSA-N
    • SMILES： O1C[C@@]2([C@H]1C[C@H]([C@@]1(C)C([C@@H](C3=C(C)[C@H](C[C@](C3(C)C)([C@H]([C@H]21)OC(C1C=CC=CC=1)=O)O)OC([C@@H]([C@H](C1C=CC=CC=1)NC(C1C=CC=CC=1)=O)O)=O)O)=O)O)OC(C)=O

Computed Properties

  • Exact Mass: 811.32039062g/mol
  • Monoisotopic Mass: 811.32039062g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 59
  • Rotatable Bond Count: 12
  • Complexity: 1680
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 11
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 215?2

Experimental Properties

  • PSA: 215.22000
  • LogP: 3.55580

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