Cas no 1261254-56-1 (Paclitaxel-d5 (Benzoyloxy))

Paclitaxel-d5 (Benzoyloxy) structure
Paclitaxel-d5 (Benzoyloxy) structure
Product Name:Paclitaxel-d5 (Benzoyloxy)
CAS No:1261254-56-1
MF:C47H51NO14
MW:858.936963319778
CID:1058014
PubChem ID:71751427
Update Time:2025-04-20

Paclitaxel-d5 (Benzoyloxy) Chemical and Physical Properties

Names and Identifiers

    • Paclitaxel-[D5]
    • Paclitaxel-d5 (Benzoyloxy)
    • Paclitaxel-d5
    • Genetaxyl-d5
    • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,3,4,5,6-pentadeuteriobenzoate
    • HY-B0015S1
    • 1261254-56-1
    • (5beta,7beta,10beta,13alpha)-4,10-Bis(acetyloxy)-13-{[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl (~2~H_5_)benzoate
    • DTXSID50858275
    • CS-0202610
    • Inchi: 1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1/i9D,14D,15D,20D,21D
    • InChI Key: RCINICONZNJXQF-IRNQFUICSA-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([2H])=C([2H])C([2H])=C([2H])C=1[2H])=O)O)OC([C@@H]([C@H](C1C=CC=CC=1)NC(C1C=CC=CC=1)=O)O)=O)OC(C)=O)=O)O)OC(C)=O

Computed Properties

  • Exact Mass: 858.36200
  • Monoisotopic Mass: 858.36233903g/mol
  • Isotope Atom Count: 5
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 62
  • Rotatable Bond Count: 14
  • Complexity: 1790
  • 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: 2.5
  • Topological Polar Surface Area: 221?2

Experimental Properties

  • PSA: 224.78000
  • LogP: 4.31050

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