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13-TES-Baccatin III

CAT: 0013-GTR19153433-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153433-01Size:1 mg
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Description
13-TES-Baccatin III (also known as Baccatin III, 13-TES, (2aS,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12- (benzoyloxy) -4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-9- ((triethylsilyl) oxy) -3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b (2aH) -diyl diacetate; CAS number: 208406-86-4) is a compound with a molecular weight of 700.9 Da and a purity of ≥98%.
CAS Number
208406-86-4
Product Name Alternative
Baccatin III, 13-TES, (2aS,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12- (benzoyloxy) -4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-9- ((triethylsilyl) oxy) -3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b (2aH) -diyl diacetate
Purity
≥98%
Smiles
CC1CC2 (O) C (OC (=O) c3ccccc3) C4C (C) (C (O) CC5OCC45OC (C) =O) C (=O) C (OC (C) =O) C (=C1C) C2 (C) C
Molecular Weight
700.9
Storage Conditions
Storage Temp: -20°C
Notes
For research use only.
Other Product Names
Baccatin III 13-O- (triethylsilanyl)

Chemical Information

13-O-(Triethylsilyl) Baccatin III
CAS Number208406-86-4
PubChem CID71752652
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC37H52O11Si
Molecular Weight700.9
Topological Polar Surface Area155
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity1360
SMILES
CC[Si](CC)(CC)O[C@H]1C[C@]2([C@H]([C@H]3[C@@]([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C37H52O11Si/c1-10-49(11-2,12-3)48-25-19-37(43)32(46-33(42)24-16-14-13-15-17-24)30-35(9,26(40)18-27-36(30,20-44-27)47-23(6)39)31(41)29(45-22(5)38)28(21(25)4)34(37,7)8/h13-17,25-27,29-30,32,40,43H,10-12,18-20H2,1-9H3/t25-,26-,27+,29+,30-,32-,35+,36-,37+/m0/s1
InChIKey
NKNHZPLYHAABLP-UZBMNOCMSA-N
Chemical Structure
2D Structure
2D structure of 13-O-(Triethylsilyl) Baccatin III
CAS: 208406-86-4
CID: 71752652
Formula: C37H52O11Si
MW: 700.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight700.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass700.32788900
Monoisotopic Mass700.32788900
Topological Polar Surface Area155 Ų
Heavy Atom Count49
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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