Epothilone
(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Molecular Identity
Epothilone
(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID: 10838895
2D Structure
Properties
C26H39NO6S
Molecular Formula
493.70
Molecular Weight
g/mol
493.2498
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
137
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
770
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)CIsomeric SMILES
SMILES: C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/CSynonyms(4)
EpothiloneCHEMBL5598193SCHEMBL15195675(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
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 Epothilone
Loading drug network...