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7-Epi-docetaxel

CAT: 0607-BA4251-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4251-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
153381-68-1
Form
A solid
Molecular Formula
C43H53NO14
Molecular Weight
807.88
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

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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