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Paclitaxel EP Impurity R

CAT: 1299-RM-P812518-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P812518-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
158948-96-0
Synonyms
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12- (benzoyloxy) -4,11-dihydroxy-9- (((2R,3S) -2-hydroxy-3- ((S) -2-methylbutanamido) -3-phenylpropanoyl) oxy) -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]
Molecular Formula
C45H55NO14
Molecular Weight
833.92
Target Alternative Name
Paclitaxel
Product Name Synonym
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12- (benzoyloxy) -4,11-dihydroxy-9- (((2R,3S) -2-hydroxy-3- ((S) -2-methylbutanamido) -3-phenylpropanoyl) oxy) -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]

Chemical Information

Paclitaxel EP Impurity R
CAS Number158948-96-0
PubChem CID166451433
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC45H55NO14
Molecular Weight833.9
XLogP2.2
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Heavy Atom Count60
Formal Charge0
Complexity1730
SMILES
CC[C@H](C)C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C45H55NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h10-19,23,29-31,33-36,38,49-50,55H,9,20-22H2,1-8H3,(H,46,52)/t23-,29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKey
OKEKLOJNCOIPIT-RLNDXAGLSA-N
Chemical Structure
2D Structure
2D structure of Paclitaxel EP Impurity R
CAS: 158948-96-0
CID: 166451433
Formula: C45H55NO14
MW: 833.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight833.9
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Exact Mass833.36225543
Monoisotopic Mass833.36225543
Topological Polar Surface Area221 Ų
Heavy Atom Count60
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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