PREDNIMUSTINE

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Synonyms
Status
Molecule Category Free-form
ATC L01AA08
UNII 9403SIO2S8
EPA CompTox DTXSID4021183

Structure

InChI Key HFVNWDWLWUCIHC-GUPDPFMOSA-N
Smiles C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChI
InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H45Cl2NO6
Molecular Weight 646.65
AlogP 5.42
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 104.14
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEBI 82524
ChEMBL CHEMBL2103751
DrugBank DB12832
DrugCentral 2244
FDA SRS 9403SIO2S8
KEGG C19512
PubChem 34457
SureChEMBL SCHEMBL8246
ZINC ZINC000004214173
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