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2'-TES-Cabazitaxel (CBZM02)

CAT: 0572-TRC-T145040-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T145040-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1380584-07-5
Synonyms
2'-TES-Cabazitaxel (CBZM02); Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-[(triethylsilyl)oxy]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo
Hazard Statement
No Data Available
Smiles
CC[Si](CC)(CC)O[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](OC)[C@@]5(C)C(=O)[C@H](OC)C(=C2C)C3(C)C)OC(=O)C
Molecular Formula
C51 H71 N O14 Si
Molecular Weight
950.193
InChI
InChI=1S/C51H71NO14Si/c1-14-67(15-2,16-3)66-40(38(32-23-19-17-20-24-32)52-46(57)65-47(6,7)8)45(56)62-34-28-51(58)43(63-44(55)33-25-21-18-22-26-33)41-49(11,42(54)39(60-13)37(30(34)4)48(51,9)10)35(59-12)27-36-50(41,29-61-36)64-31(5)53/h17-26,34-36,38-41,43,

Chemical Information

2'-TES-Cabazitaxel
CAS Number1380584-07-5
PubChem CID176541430
IUPAC Name[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC51H71NO14Si
Molecular Weight950.2
Topological Polar Surface Area191
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Heavy Atom Count67
Formal Charge0
Complexity1860
SMILES
CC[Si](CC)(CC)O[C@H]([C@H](C1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)O[C@H]2C[C@]3(C(C4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)OC)(C(=O)[C@@H](C(=C2C)C3(C)C)OC)C)OC(=O)C6=CC=CC=C6)O
InChI
InChI=1S/C51H71NO14Si/c1-14-67(15-2,16-3)66-40(38(32-23-19-17-20-24-32)52-46(57)65-47(6,7)8)45(56)62-34-28-51(58)43(63-44(55)33-25-21-18-22-26-33)41-49(11,42(54)39(60-13)37(30(34)4)48(51,9)10)35(59-12)27-36-50(41,29-61-36)64-31(5)53/h17-26,34-36,38-41,43,58H,14-16,27-29H2,1-13H3,(H,52,57)/t34-,35-,36+,38-,39+,40+,41?,43?,49+,50-,51+/m0/s1
InChIKey
STIJGKTXRCUORT-YXOAKSMYSA-N
Chemical Structure
2D Structure
2D structure of 2'-TES-Cabazitaxel
CAS: 1380584-07-5
CID: 176541430
Formula: C51H71NO14Si
MW: 950.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight950.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Exact Mass949.46438247
Monoisotopic Mass949.46438247
Topological Polar Surface Area191 Ų
Heavy Atom Count67
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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