Molecular Identity
Prednimustine
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
PubChem CID: 34457
Prednimustine is a corticosteroid hormone.
2D Structure
Properties
C35H45Cl2NO6
Molecular Formula
646.60
Molecular Weight
g/mol
645.2624
Exact Mass
Da
6
XLogP
Above Lipinski threshold
104
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
1140
Complexity
SMILES
Canonical SMILES
SMILES: CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=CC35C)OIsomeric SMILES
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=C[C@]35C)OSynonyms(20)
PREDNIMUSTINESterecytStereocyt29069-24-7PrednimustinaLeo-1031LEO 1031PrednimustinumChlorambucil prednisolone esterNSC-134087prednisolone chlorambucil esterNSC 134087DTXSID40211839403SIO2S8NSC-171345
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Prednimustine
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