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Docetaxal

CAT: 0013-GTR19189785-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189785-02Size:10 mg
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Description
Docetaxal (10-Acetyl docetaxel) is a semi-synthetic analog of the microtubule-stabilizing agent docetaxel. It is utilized in cancer research to investigate mechanisms of cytotoxicity and resistance in both in vitro cell-based assays and in vivo tumor model studies.
CAS Number
125354-16-7
Smiles
O (C (C) =O) [C@]12[C@]3 ([C@H] (OC (=O) C4=CC=CC=C4) [C@@]5 (O) C (C) (C) C ([C@@H] (OC (C) =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) (C) C) =O) C6=CC=CC=C6) O) =O) C5) [H]
Molecular Formula
C45H55NO15
Molecular Weight
849.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Docetaxal
CAS Number125354-16-7
PubChem CID147895
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC45H55NO15
Molecular Weight849.9
XLogP2.2
Topological Polar Surface Area231
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Heavy Atom Count61
Formal Charge0
Complexity1770
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)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C45H55NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
InChIKey
LEMYAXKYCOBYOJ-OAGWZNDDSA-N
Chemical Structure
2D Structure
2D structure of Docetaxal
CAS: 125354-16-7
CID: 147895
Formula: C45H55NO15
MW: 849.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight849.9
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Exact Mass849.35717005
Monoisotopic Mass849.35717005
Topological Polar Surface Area231 Ų
Heavy Atom Count61
Formal Charge0
Complexity1770
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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