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2'-O-TBDMS-Paclitaxel

CAT: 0127-BIPG2419-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG2419-01Size:50 mg
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CAS Number
114655-02-6
Purity
98%
Smiles
CC1=C2C (C (=O) C3 (C (CC4C (C3C (C (C2 (C) C) (CC1OC (=O) C (C (C5=CC=CC=C5) NC (=O) C6=CC=CC=C6) O[Si] (C) (C) C (C) (C) C) O) OC (=O) C7=CC=CC=C7) (CO4) OC (=O) C) O) C) OC (=O) C

Chemical Information

2'-O-(tert-Butyldimethylsilyl)taxol
CAS Number114655-02-6
PubChem CID10557870
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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] benzoate
Molecular FormulaC53H65NO14Si
Molecular Weight968.2
Topological Polar Surface Area210
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Heavy Atom Count69
Formal Charge0
Complexity2010
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[Si](C)(C)C(C)(C)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C53H65NO14Si/c1-30-36(65-48(61)42(68-69(10,11)49(4,5)6)40(33-21-15-12-16-22-33)54-46(59)34-23-17-13-18-24-34)28-53(62)45(66-47(60)35-25-19-14-20-26-35)43-51(9,37(57)27-38-52(43,29-63-38)67-32(3)56)44(58)41(64-31(2)55)39(30)50(53,7)8/h12-26,36-38,40-43,45,57,62H,27-29H2,1-11H3,(H,54,59)/t36-,37-,38+,40-,41+,42+,43-,45-,51+,52-,53+/m0/s1
InChIKey
KIELDCCFMKNOOM-HYWITDEOSA-N
Chemical Structure
2D Structure
2D structure of 2'-O-(tert-Butyldimethylsilyl)taxol
CAS: 114655-02-6
CID: 10557870
Formula: C53H65NO14Si
MW: 968.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight968.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Exact Mass967.41743228
Monoisotopic Mass967.41743228
Topological Polar Surface Area210 Ų
Heavy Atom Count69
Formal Charge0
Complexity2010
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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