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Paclitaxel EP Impurity P

CAT: 1299-RM-P812516-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P812516-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
173101-56-9
Synonyms
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12- (benzoyloxy) -4,11-dihydroxy-9- (((2R,3S) -2-hydroxy-3-phenyl-3- (2-phenylacetamido) propanoyl) 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]oxete
Molecular Formula
C48H53NO14
Molecular Weight
867.93
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-phenyl-3- (2-phenylacetamido) propanoyl) 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]oxete

Chemical Information

(4,12-Diacetyloxy-1,9-dihydroxy-15-(2-hydroxy-3-phenyl-3-((2-phenylacetyl)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
CAS Number173101-56-9
PubChem CID137699561
IUPAC Name[4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[(2-phenylacetyl)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 FormulaC48H53NO14
Molecular Weight867.9
XLogP2.4
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Heavy Atom Count63
Formal Charge0
Complexity1810
SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)CC6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C48H53NO14/c1-26-32(61-44(57)38(54)37(30-18-12-8-13-19-30)49-35(53)22-29-16-10-7-11-17-29)24-48(58)42(62-43(56)31-20-14-9-15-21-31)40-46(6,33(52)23-34-47(40,25-59-34)63-28(3)51)41(55)39(60-27(2)50)36(26)45(48,4)5/h7-21,32-34,37-40,42,52,54,58H,22-25H2,1-6H3,(H,49,53)
InChIKey
ZNHNNRQMRNHUFB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4,12-Diacetyloxy-1,9-dihydroxy-15-(2-hydroxy-3-phenyl-3-((2-phenylacetyl)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
CAS: 173101-56-9
CID: 137699561
Formula: C48H53NO14
MW: 867.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight867.9
XLogP32.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Exact Mass867.34660536
Monoisotopic Mass867.34660536
Topological Polar Surface Area221 Ų
Heavy Atom Count63
Formal Charge0
Complexity1810
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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