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Cabazitaxel intermediate

CAT: 0926-EEC90065-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-EEC90065-03Size:50 mg
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CAS Number
1354900-65-4
Smiles
C1C (C2=CC=CC=C2C1=O) CBr
Molecular Formula
C51H59NO15
Molecular Weight
926.00 g/mol
Controlled
No

Chemical Information

Cabazitaxel intermediate
CAS Number1354900-65-4
PubChem CID131847117
IUPAC Name5-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
Molecular FormulaC51H59NO15
Molecular Weight926.0
XLogP4.9
Topological Polar Surface Area214
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Heavy Atom Count67
Formal Charge0
Complexity1940
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]5[C@@H](N(C(O5)C6=CC=C(C=C6)OC)C(=O)OC(C)(C)C)C7=CC=CC=C7)O)OC(=O)C8=CC=CC=C8)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C51H59NO15/c1-27-33(63-45(58)39-37(29-16-12-10-13-17-29)52(46(59)67-47(3,4)5)43(64-39)30-20-22-32(61-9)23-21-30)25-51(60)42(65-44(57)31-18-14-11-15-19-31)40-49(8,41(56)38(55)36(27)48(51,6)7)34(54)24-35-50(40,26-62-35)66-28(2)53/h10-23,33-35,37-40,42-43,54-55,60H,24-26H2,1-9H3/t33-,34-,35+,37-,38+,39+,40-,42-,43?,49+,50-,51+/m0/s1
InChIKey
CGTCCJVJZUCIAC-GMGVFTHMSA-N
Chemical Structure
2D Structure
2D structure of Cabazitaxel intermediate
CAS: 1354900-65-4
CID: 131847117
Formula: C51H59NO15
MW: 926.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight926.0
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Exact Mass925.38847018
Monoisotopic Mass925.38847018
Topological Polar Surface Area214 Ų
Heavy Atom Count67
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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