Temsirolimus
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
Molecular Identity
Temsirolimus
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID: 6918289
2D Structure
Properties
C56H87NO16
Molecular Formula
1030.30
Molecular Weight
g/mol
1029.6025
Exact Mass
Da
5.6
XLogP
Above Lipinski threshold
242
TPSA
May have limited oral absorption
4
H-Bond Donors
16
H-Bond Acceptors
2010
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Temsirolimus162635-04-3CCI-779Torisel624KN6GM2TDTXSID2040945DTXCID0020945Rapamycin 42-(2,2-bis(hydroxymethyl)propionate)Rapamycin, 42-(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate)temsirolimusumTemsirolimus InjectionRefChem:56883L01XE09((1R,2R,4S)-4-((2R)-2-((1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraen-12-yl)propyl)-2-methoxycyclohexyl) 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoateMFCD00934421
Data from PubChem (NCBI)
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