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7-Troc-paclitaxel

CAT: 1410-M27342-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M27342-01Size:2 mg
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Description
7-Troc-paclitaxel is a precursor of paclitaxel which has anti-tumor activity.
CAS Number
114915-17-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1029.31
Molecular Formula
C50H52Cl3NO16
Notes
Research use only, not for human use.
Receptor
TNKS1|TNKS2

Chemical Information

7-Troc-Paclitaxel
CAS Number114915-17-2
PubChem CID10931120
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC50H52Cl3NO16
Molecular Weight1029.3
XLogP5.3
Topological Polar Surface Area237
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Heavy Atom Count70
Formal Charge0
Complexity2060
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)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)C
InChI
InChI=1S/C50H52Cl3NO16/c1-26-32(67-44(61)37(57)36(29-16-10-7-11-17-29)54-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,40(58)38(66-27(2)55)35(26)46(49,4)5)33(68-45(62)65-25-50(51,52)53)22-34-48(39,24-64-34)70-28(3)56/h7-21,32-34,36-39,41,57,63H,22-25H2,1-6H3,(H,54,59)/t32-,33-,34+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1
InChIKey
ARZHVJDHKCYODM-MUQZGBOESA-N
Chemical Structure
2D Structure
2D structure of 7-Troc-Paclitaxel
CAS: 114915-17-2
CID: 10931120
Formula: C50H52Cl3NO16
MW: 1029.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1029.3
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Exact Mass1027.235168
Monoisotopic Mass1027.235168
Topological Polar Surface Area237 Ų
Heavy Atom Count70
Formal Charge0
Complexity2060
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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