Simotaxel
[(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 Identity
Simotaxel
[(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
PubChem CID: 11286005
2D Structure
Properties
C46H57NO15S
Molecular Formula
896.00
Molecular Weight
g/mol
895.3449
Exact Mass
Da
4.5
XLogP
Drug-like (Lipinski: < 5)
259
TPSA
May have limited oral absorption
4
H-Bond Donors
16
H-Bond Acceptors
1840
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Simotaxel791635-59-1MST-997MST 997E1M30YOE59[(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] benzoateTL-909simotaxelum((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) benzoateTaxane-997RefChem:183090MST9975Beta,20-epoxy-1,2alpa,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one-4-acetate 2-benzoate Ester with (2R,3S)-N-Isopropoxycarbonyl-3-(2-thienyl) IsoserineSimotaxel [USAN]Simotaxel (USAN)
Data from PubChem (NCBI)
This platform is for informational purposes only and does not constitute medical advice. Always consult a qualified healthcare professional.
Drug Network
Trials and conditions connected to Simotaxel
Loading drug network...