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Docetaxel

CAT: 0926-FD10817-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-FD10817-01Size:500 mg
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CAS Number
114977-28-5
Synonyms
N-Debenzoyl-n-tert-butoxycarbonyl-10-deacetyl taxol
MDL Number
MFCD18089171
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
Molecular Formula
C43H53NO14
Molecular Weight
807.88 g/mol
Controlled
No

Chemical Information

Docetaxel

Docetaxel anhydrous is a tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has a role as an antineoplastic agent, an antimalarial and a photosensitizing agent. It is a secondary alpha-hydroxy ketone and a tetracyclic diterpenoid. It derives from a hydride of a taxane.

CAS Number114977-28-5
PubChem CID148124
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
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-VCVYQWHSSA-N
Chemical Structure
2D Structure
2D structure of Docetaxel
CAS: 114977-28-5
CID: 148124
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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