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4F-Docetaxel

CAT: 0013-GTR19279677-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279677-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4F-Docetaxel (4FDT) is a fluorinated derivative of docetaxel that exhibits significant antitumor activity against hepatocellular carcinoma (HCC) and is suitable for research on liver cancer.
CAS Number
912272-09-4
Smiles
O (C (C) =O) [C@]12[C@]3 ([C@H] (OC (=O) C4=CC (F) =CC=C4) [C@@]5 (O) C (C) (C) C ([C@@H] (O) C (=O) [C@]3 (C) [C@@H] (O) C[C@]1 (OC2) [H]) =C (C) [C@@H] (OC ([C@@H] ([C@@H] (NC (OC (C (F) (F) F) (C) C) =O) C6=CC=CC=C6) O) =O) C5) [H]
Molecular Formula
C43H49F4NO14
Molecular Weight
879.84
Notes
For research use only.

Chemical Information

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate
CAS Number912272-09-4
PubChem CID25268900
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate
Molecular FormulaC43H49F4NO14
Molecular Weight879.8
XLogP2.5
Topological Polar Surface Area224
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Heavy Atom Count62
Formal Charge0
Complexity1820
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)OC(C)(C)C(F)(F)F)O)O)OC(=O)C6=CC(=CC=C6)F)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C43H49F4NO14/c1-20-25(59-36(55)31(52)29(22-12-9-8-10-13-22)48-37(56)62-39(5,6)43(45,46)47)18-42(57)34(60-35(54)23-14-11-15-24(44)16-23)32-40(7,33(53)30(51)28(20)38(42,3)4)26(50)17-27-41(32,19-58-27)61-21(2)49/h8-16,25-27,29-32,34,50-52,57H,17-19H2,1-7H3,(H,48,56)/t25-,26-,27+,29-,30+,31+,32-,34-,40+,41-,42+/m0/s1
InChIKey
JVJBKIPFTRNSPE-YXOTWFKMSA-N
Chemical Structure
2D Structure
2D structure of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate
CAS: 912272-09-4
CID: 25268900
Formula: C43H49F4NO14
MW: 879.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight879.8
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Exact Mass879.30891789
Monoisotopic Mass879.30891789
Topological Polar Surface Area224 Ų
Heavy Atom Count62
Formal Charge0
Complexity1820
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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