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7-Epi-docetaxel

CAT: 0804-HY-16676-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-16676-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
7-Epi-10-oxo-docetaxel (Docetaxel Impurity C; 7-Epitaxotere) is a impurity of docetaxel.
CAS Number
153381-68-1
Product Name Alternative
4-epi-Docetaxel; 7-Epidocetaxel; 7-Epitaxotere
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Microtubule/Tubulin
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Cytoskeleton
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/7-Epi-docetaxel.html
Purity
99.49
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC(O[C@@]1([C@](C[C@H]2O)([H])OC1)[C@@]([C@@]2(C3=O)C)([H])[C@@H]([C@@](C4(C)C)(C[C@H](OC([C@H](O)[C@H](C5=CC=CC=C5)NC(OC(C)(C)C)=O)=O)C(C)=C4[C@H]3O)O)OC(C6=CC=CC=C6)=O)=O
Molecular Formula
C43H53NO14
Molecular Weight
807.88
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-Epidocetaxel
CAS Number153381-68-1
PubChem CID58510442
IUPAC Name[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 FormulaC43H53NO14
Molecular Weight807.9
XLogP1.6
Topological Polar Surface Area224
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count58
Formal Charge0
Complexity1660
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)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
InChIKey
ZDZOTLJHXYCWBA-MQOKZWAMSA-N
Chemical Structure
2D Structure
2D structure of 4-Epidocetaxel
CAS: 153381-68-1
CID: 58510442
Formula: C43H53NO14
MW: 807.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight807.9
XLogP31.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass807.34660536
Monoisotopic Mass807.34660536
Topological Polar Surface Area224 Ų
Heavy Atom Count58
Formal Charge0
Complexity1660
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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A20889-17-Epi-docetaxel 1mg
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