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Paclitaxel-2′-succinate NHS ester

CAT: 0013-GTR19262894-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19262894-01Size:50 mg
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Description
Paclitaxel-2′-succinate NHS ester is a derivative of paclitaxel featuring a succinate linker with its carboxyl group activated as an NHS ester. The NHS ester moiety exhibits high reactivity towards amino or hydroxyl groups, facilitating its conjugation with various molecules (such as peptides, proteins, antibodies, enzymes, or polymers) . This compound is utilized in the development of nanomedicines and cancer research.
CAS Number
245110-80-9
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
O (C (C) =O) [C@]12[C@]3 ([C@H] (OC (=O) C4=CC=CC=C4) [C@@]5 (O) C (C) (C) C ([C@@H] (OC (C) =O) C (=O) [C@]3 (C) [C@@H] (O) C[C@]1 (OC2) [H]) =C (C) [C@@H] (OC ([C@@H] ([C@@H] (NC (=O) C6=CC=CC=C6) C7=CC=CC=C7) OC (CCC (ON8C (=O) CCC8=O) =O) =O) =O) C5) [H]
Molecular Formula
C55H58N2O19
Molecular Weight
1051.05
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Paclitaxel-2'-succinate N-hydroxysuccinimidyl ester
CAS Number245110-80-9
PubChem CID58755901
IUPAC Name1-O-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate
Molecular FormulaC55H58N2O19
Molecular Weight1051.0
XLogP1.9
Topological Polar Surface Area291
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count19
Rotatable Bond Count21
Heavy Atom Count76
Formal Charge0
Complexity2350
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)C6=CC=CC=C6)OC(=O)CCC(=O)ON7C(=O)CCC7=O)O)OC(=O)C8=CC=CC=C8)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C55H58N2O19/c1-29-35(72-51(68)45(73-40(63)24-25-41(64)76-57-38(61)22-23-39(57)62)43(32-16-10-7-11-17-32)56-49(66)33-18-12-8-13-19-33)27-55(69)48(74-50(67)34-20-14-9-15-21-34)46-53(6,36(60)26-37-54(46,28-70-37)75-31(3)59)47(65)44(71-30(2)58)42(29)52(55,4)5/h7-21,35-37,43-46,48,60,69H,22-28H2,1-6H3,(H,56,66)/t35-,36-,37+,43-,44+,45+,46-,48-,53+,54-,55+/m0/s1
InChIKey
DXNRHBJDAAJTTD-CGFZLWGJSA-N
Chemical Structure
2D Structure
2D structure of Paclitaxel-2'-succinate N-hydroxysuccinimidyl ester
CAS: 245110-80-9
CID: 58755901
Formula: C55H58N2O19
MW: 1051.0
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1051.0
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count19
Rotatable Bond Count21
Exact Mass1050.36337762
Monoisotopic Mass1050.36337762
Topological Polar Surface Area291 Ų
Heavy Atom Count76
Formal Charge0
Complexity2350
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes