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Paclitaxel-d5

CAT: 0572-TRC-P132502-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P132502-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1129540-33-5
Synonyms
Benzenepropanoic acid, β-(benzoyl-2,3,4,5,6-d5-amino)-α-hydroxy-, (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 ester, (αR,βS)-; Paclitaxel-d5; Paclitaxel-D5 (benzoylamino-D5); (2R,3S)-3-(Benzoyl-2,3,4,5,6-d5-amino)-2-hydroxy-3-phenylpropanoic acid (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 ester
Hazard Statement
Causes serious eye damage
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c(C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C2C)C3(C)C)OC(=O)C)c7ccccc7)c([2H])c1[2H]
Molecular Formula
C47 2H5 H46 N O14
Molecular Weight
858.94
InChI
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1/i8D,12D,13D,18D,19D
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Paclitaxel-d5
CAS Number1129540-33-5
PubChem CID25191011
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)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 FormulaC47H51NO14
Molecular Weight858.9
XLogP2.5
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count62
Formal Charge0
Complexity1790
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)N[C@@H](C2=CC=CC=C2)[C@H](C(=O)O[C@H]3C[C@]4([C@H]([C@H]5[C@@]([C@H](C[C@@H]6[C@]5(CO6)OC(=O)C)O)(C(=O)[C@@H](C(=C3C)C4(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O)O)[2H])[2H]
InChI
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1/i8D,12D,13D,18D,19D
InChIKey
RCINICONZNJXQF-JQTCHTAZSA-N
Chemical Structure
2D Structure
2D structure of Paclitaxel-d5
CAS: 1129540-33-5
CID: 25191011
Formula: C47H51NO14
MW: 858.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight858.9
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass858.36233903
Monoisotopic Mass858.36233903
Topological Polar Surface Area221 Ų
Heavy Atom Count62
Formal Charge0
Complexity1790
Isotope Atom Count5
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-O-06846Paclitaxel-d5
P1792-01Paclitaxel-d5 (Taxol-d5)
sc-478675Paclitaxel-d5 (Benzoyloxy)
sc-21356810-Desacetyl Paclitaxel-d5
sc-2174066α-Hydroxy Paclitaxel-d5
CS-O-61482Paclitaxel Metabolite ART207-d5
MBS6097004-016alpha-Hydroxy Paclitaxel-d5
CS-EO-005833'-p-Hydroxy Paclitaxel-d5
RM-P812553-016-Alpha-Hydroxy Paclitaxel-D5
HY-W7404803'-p-Hydroxy paclitaxel-d5-1

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