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3'-epi-Paclitaxel

CAT: 0804-HY-W751162Size: 1 EachDry Ice: NoHazardous: No
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Description
3'-epi-Paclitaxel is a derivative of Paclitaxel and can be used in cancer research[1].
CAS Number
3062469-41-1
UNSPSC
12352005
Target
Drug Derivative
Related Pathways
Others
Field of Research
Cancer
Smiles
O=C(C1=CC=CC=C1)N[C@H](C2=CC=CC=C2)[C@H](C(O[C@@H]3C(C)=C([C@@H](OC(C)=O)C([C@@]4(C)[C@]([C@@](CO5)(OC(C)=O)[C@@]5([H])C[C@@H]4O)([H])[C@@H]6OC(C7=CC=CC=C7)=O)=O)C(C)(C)[C@@]6(O)C3)=O)O
Molecular Formula
C47H51NO14
Molecular Weight
853.91
References & Citations
[1]Xu X, et al. Synthesis of Paclitaxel Derivatives for Remote Loading into Liposomes and Improved Therapeutic Effect. Molecules. 2022 Nov 17;27 (22) :7967.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3'-epi-Taxol

(2R,3R)-3-(Benzoylamino)-2-hydroxy-3-phenylpropionic acid 1,7beta-dihydroxy-2alpha-(benzoyloxy)-4,10beta-diacetoxy-9-oxo-5beta,20-epoxytaxa-11-ene-13alpha-yl ester has been reported in Taxus cuspidata, Azadirachta indica, and Taxus canadensis with data available.

CAS Number3062469-41-1
PubChem CID5352019
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-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 Weight853.9
XLogP2.5
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count62
Formal Charge0
Complexity1790
SMILES
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)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
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
InChIKey
RCINICONZNJXQF-PKCHNARUSA-N
Chemical Structure
2D Structure
2D structure of 3'-epi-Taxol
CAS: 3062469-41-1
CID: 5352019
Formula: C47H51NO14
MW: 853.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight853.9
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass853.33095530
Monoisotopic Mass853.33095530
Topological Polar Surface Area221 Ų
Heavy Atom Count62
Formal Charge0
Complexity1790
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

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