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Docetaxel Trihydrate 100mg

CAT: 0628-A15070-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15070-100Size:100 mg
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CAS Number
148408-66-6

Chemical Information

Docetaxel Trihydrate

Docetaxel trihydrate is the trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has a role as an antineoplastic agent. It is a secondary alpha-hydroxy ketone and a hydrate. It contains a member of docetaxel anhydrous.

CAS Number148408-66-6
PubChem CID148123
IUPAC Name[(1S,2S,3R,4S,7R,9S,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;trihydrate
Molecular FormulaC43H59NO17
Molecular Weight861.9
Topological Polar Surface Area227
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count13
Heavy Atom Count61
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.O.O.O
InChI
InChI=1S/C43H53NO14.3H2O/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);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1
InChIKey
XCDIRYDKECHIPE-QHEQPUDQSA-N
Chemical Structure
2D Structure
2D structure of Docetaxel Trihydrate
CAS: 148408-66-6
CID: 148123
Formula: C43H59NO17
MW: 861.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight861.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count13
Exact Mass861.37829941
Monoisotopic Mass861.37829941
Topological Polar Surface Area227 Ų
Heavy Atom Count61
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 Count4
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FD29606-01Docetaxel trihydrate
HY-B0011A-01Docetaxel (Trihydrate)
HY-B0011AR-01Docetaxel (Trihydrate) (Standard)
HY-B0011AS-01Docetaxel-d5 (trihydrate)
447603-01Docetaxel Trihydrate discontinued
BD164375Docetaxel trihydrate - Bio-X TM
A4394-50Docetaxel

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