Simotaxel

CAT: 0013-GTR19211831-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19211831-03Size:100 mg

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Description

Simotaxel is an orally administered, third-generation taxane that stabilizes microtubules to inhibit cell division. It demonstrates antineoplastic activity in preclinical research, showing efficacy in both in vitro cytotoxicity assays and in vivo tumor models for oncology studies.

CAS Number

791635-59-1

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

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Simotaxel

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

CAS Number	791635-59-1
PubChem CID	11286005
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 Formula	C46H57NO15S
Molecular Weight	896.0
XLogP	4.5
Topological Polar Surface Area	259
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	16
Heavy Atom Count	63
Formal Charge	0
Complexity	1840

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

CAS: 791635-59-1

CID: 11286005

Formula: C46H57NO15S

MW: 896.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	896.0
XLogP3	4.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	16
Exact Mass	895.34489128
Monoisotopic Mass	895.34489128
Topological Polar Surface Area	259 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	1840
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-16457	Simotaxel

Simotaxel

Chemical Information

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