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10-Oxo docetaxel

CAT: 0926-FO26648-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FO26648-01Size:1 mg
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CAS Number
167074-97-7
Synonyms
(aR, bS) -b-[[ (1,1-Dimethylethoxy) carbonyl]amino]-a-hydroxybenzenepropanoic Acid (2aR,4S,4aS,9S,11S,12S,12aR,12bS) -12b- (Acetyloxy) -12- (benzoyloxy) -2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5,6-dioxo-7,11-methano
MDL Number
MFCD28988921
Smiles
CC1=C2C (=O) 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
Molecular Formula
C43H51NO14
Molecular Weight
805.86 g/mol
Controlled
No

Chemical Information

6-Oxodocetaxel
CAS Number167074-97-7
PubChem CID15200439
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC43H51NO14
Molecular Weight805.9
XLogP2
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count58
Formal Charge0
Complexity1700
SMILES
CC1=C2C(=O)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
InChI
InChI=1S/C43H51NO14/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/h9-18,26-28,30,32-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,32+,33-,35-,41+,42-,43+/m0/s1
InChIKey
ZOLQDWANVNOXBK-YYCGEXIESA-N
Chemical Structure
2D Structure
2D structure of 6-Oxodocetaxel
CAS: 167074-97-7
CID: 15200439
Formula: C43H51NO14
MW: 805.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight805.9
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass805.33095530
Monoisotopic Mass805.33095530
Topological Polar Surface Area221 Ų
Heavy Atom Count58
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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