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Paclitaxel EP Impurity O

CAT: 1299-RM-P812515-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P812515-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
219783-77-4
Synonyms
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12- (benzoyloxy) -9- (((2R,3S) -3-cinnamamido-2-hydroxy-3-phenylpropanoyl) oxy) -4,11-dihydroxy-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]oxete-6,12b-diyl diacetate
Molecular Formula
C49H53NO14
Molecular Weight
879.94
Target Alternative Name
Paclitaxel
Product Name Synonym
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12- (benzoyloxy) -9- (((2R,3S) -3-cinnamamido-2-hydroxy-3-phenylpropanoyl) oxy) -4,11-dihydroxy-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]oxete-6,12b-diyl diacetate

Chemical Information

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-(((2E)-1-oxo-3-phenyl-2-propen-1-yl)amino)benzenepropanoate
CAS Number219783-77-4
PubChem CID10373467
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC49H53NO14
Molecular Weight879.9
XLogP2.9
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Heavy Atom Count64
Formal Charge0
Complexity1870
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)/C=C/C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C49H53NO14/c1-27-33(62-45(58)39(55)38(31-18-12-8-13-19-31)50-36(54)23-22-30-16-10-7-11-17-30)25-49(59)43(63-44(57)32-20-14-9-15-21-32)41-47(6,34(53)24-35-48(41,26-60-35)64-29(3)52)42(56)40(61-28(2)51)37(27)46(49,4)5/h7-23,33-35,38-41,43,53,55,59H,24-26H2,1-6H3,(H,50,54)/b23-22+/t33-,34-,35+,38-,39+,40+,41-,43-,47+,48-,49+/m0/s1
InChIKey
SESDEFPIFUOEIX-UFWAFWIVSA-N
Chemical Structure
2D Structure
2D structure of (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-(((2E)-1-oxo-3-phenyl-2-propen-1-yl)amino)benzenepropanoate
CAS: 219783-77-4
CID: 10373467
Formula: C49H53NO14
MW: 879.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight879.9
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Exact Mass879.34660536
Monoisotopic Mass879.34660536
Topological Polar Surface Area221 Ų
Heavy Atom Count64
Formal Charge0
Complexity1870
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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