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3’-epi-Docetaxel

CAT: 0572-TRC-A164335-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A164335-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
133577-32-9
Hazard Statement
No Data Available
Smiles
CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@]3(C)[C@H]2[C@H](OC(=O)c4ccccc4)C5(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C
Molecular Formula
C43 H53 N O14
Molecular Weight
807.879
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
Additionnal Information
IUPAC name: [(2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3R)-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
Shipping Conditions
Room Temperature

Chemical Information

3'-epi-Docetaxel
CAS Number133577-32-9
PubChem CID169432519
IUPAC Name[(2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3R)-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-AZVSSLQKSA-N
Chemical Structure
2D Structure
2D structure of 3'-epi-Docetaxel
CAS: 133577-32-9
CID: 169432519
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 Count10
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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