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Simotaxel

CAT: 0931-T67809-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T67809-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
791635-59-1
Target
Others
Related Pathways
Others
Bioactivity
Simotaxel is a semi-synthetic, orally bioavailable, third-generation taxane derivative and microtubule-stabilizing agent, with potential antineoplastic activity.
Smiles
O(C(C)=O)[C@]12[C@]3([C@H](OC(=O)C4=CC=CC=C4)[C@@]5(O)C(C)(C)C([C@@H](OC(=O)C6CCCC6)C(=O)[C@]3(C)[C@@H](O)C[C@]1(OC2)[H])=C(C)[C@@H](OC([C@@H]([C@@H](NC(OC(C)C)=O)C7=CC=CS7)O)=O)C5)[H]
Molecular Formula
C46H57NO15S
Molecular Weight
896.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Simotaxel

Simotaxel is under investigation in clinical trial NCT00088647 (Study Evaluating MST-997 in Advanced Malignant Solid Tumors).

CAS Number791635-59-1
PubChem CID11286005
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopentanecarbonyloxy)-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-(propan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC46H57NO15S
Molecular Weight896.0
XLogP4.5
Topological Polar Surface Area259
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Heavy Atom Count63
Formal Charge0
Complexity1840
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=CS5)NC(=O)OC(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C7CCCC7
InChI
InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1
InChIKey
SLGIWUWTSWJBQE-VLCCYYTCSA-N
Chemical Structure
2D Structure
2D structure of Simotaxel
CAS: 791635-59-1
CID: 11286005
Formula: C46H57NO15S
MW: 896.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight896.0
XLogP34.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Exact Mass895.34489128
Monoisotopic Mass895.34489128
Topological Polar Surface Area259 Ų
Heavy Atom Count63
Formal Charge0
Complexity1840
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

Alternative Products

CatalogName
HY-16457Simotaxel

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