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6-Oxo-Docetaxel

CAT: 1596-AR-D02025-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D02025-01Size:25 Units
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CAS Number
1412898-68-0
Synonyms
(2aS,4R,4aS,6R,9S,11S,12S,12aR,12bS) -12b-acetoxy-9- (((2R,3S) -3- ((tert-butoxycarbonyl) amino) -2-hydroxy-3-phenylpropanoyl) oxy) -4,6,11-trihydroxy-4a,8,13,13-tetramethyl-3,5-dioxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate; (2aR,4S,4aS,9S,11S,12S,12aR,12bS) -1,2a,3,4,4a,6,9,10,11,12,12a,12b-Dodecahydro-4,9,11,12,12b-pentahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5,6-dione 12b-acetate,12-benzoate,9-ester with (2R ,3S) -N-tert-butoxycarbonyl-3-phenylisoserin (USP) ; Benzenepropanoic acid, ?-?[[ (1, ?1-?dimethylethoxy) ?carbonyl]?amino]?-??-?hydroxy-?, (2aS, ?4R, ?4aS, ?6R, ?9S, ?11S, ?12S, ?12aR, ?12bS) ?-?12b-? (acetyloxy) ?-?12-? (benzoyloxy) ?-?2a, ?3, ?4, ?4a, ?5, ?6, ?9, ?10, ?11, ?12, ?12a, ?12b-?dodecahydro-?4, ?6, ?11-?trihydroxy-?4a, ?8, ?13, ?13-?tetramethyl-?3, ?5-?dioxo-?7, ?11-?methano-?1H-?cyclodeca[3, ?4]?benz[1, ?2-?b]?oxet-?9-?yl ester, (?R, ??S) ?-
Molecular Formula
C43H51NO15
Molecular Weight
821.88
API Name
Docetaxel

Chemical Information

6-Oxo Docetaxel
CAS Number1412898-68-0
PubChem CID71751373
IUPAC Name[(1S,2S,3R,4S,7S,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-8,11-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC43H51NO15
Molecular Weight821.9
XLogP1.1
Topological Polar Surface Area242
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Heavy Atom Count59
Formal Charge0
Complexity1740
SMILES
CC1=C2[C@H](C(=O)[C@]3([C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)OC(C)(C)C)O)O)OC(=O)C5=CC=CC=C5)[C@@]6(CO[C@@H]6C(=O)[C@@H]3O)OC(=O)C)C)O
InChI
InChI=1S/C43H51NO15/c1-21-25(56-37(52)29(47)27(23-15-11-9-12-16-23)44-38(53)59-39(3,4)5)19-43(54)35(57-36(51)24-17-13-10-14-18-24)31-41(8,32(49)28(46)26(21)40(43,6)7)33(50)30(48)34-42(31,20-55-34)58-22(2)45/h9-18,25,27-29,31,33-35,46-47,50,54H,19-20H2,1-8H3,(H,44,53)/t25-,27-,28+,29+,31-,33-,34+,35-,41+,42+,43+/m0/s1
InChIKey
FNNBOGRAQOBUFT-JHNGNYFLSA-N
Chemical Structure
2D Structure
2D structure of 6-Oxo Docetaxel
CAS: 1412898-68-0
CID: 71751373
Formula: C43H51NO15
MW: 821.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight821.9
XLogP31.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Exact Mass821.32586992
Monoisotopic Mass821.32586992
Topological Polar Surface Area242 Ų
Heavy Atom Count59
Formal Charge0
Complexity1740
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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