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Cabazitaxel Impurity

CAT: 1596-AR-C01008-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01008-04Size:100 Units
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CAS Number
183133-94-0
Synonyms
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12b-acetoxy-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate
Molecular Formula
C31H40O10
Molecular Weight
572.66
API Name
Cabazitaxel

Chemical Information

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one
CAS Number183133-94-0
PubChem CID9916108
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC31H40O10
Molecular Weight572.6
XLogP1.7
Topological Polar Surface Area138
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity1120
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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC)C)OC
InChI
InChI=1S/C31H40O10/c1-16-19(33)14-31(36)26(40-27(35)18-11-9-8-10-12-18)24-29(5,25(34)23(38-7)22(16)28(31,3)4)20(37-6)13-21-30(24,15-39-21)41-17(2)32/h8-12,19-21,23-24,26,33,36H,13-15H2,1-7H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKey
MGJMLMORVVDLIU-VHLOTGQHSA-N
Chemical Structure
2D Structure
2D structure of (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one
CAS: 183133-94-0
CID: 9916108
Formula: C31H40O10
MW: 572.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.6
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass572.26214747
Monoisotopic Mass572.26214747
Topological Polar Surface Area138 Ų
Heavy Atom Count41
Formal Charge0
Complexity1120
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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