4-DEMETHYL-4-CHOLESTERYLOXYCARBONYLPENCLOMEDINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 1S83F4T2WE

Structure

InChI Key ZJUUIXYKTPSIOH-LEZJFEBPSA-N
Smiles COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1Cl
InChI
InChI=1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H48Cl5NO4
Molecular Weight 724.04
AlogP 12.15
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 57.65
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 45.0

Pharmacology

Mechanism of Action Action Reference
DNA disrupting agent DISRUPTING AGENT Other Other

Cross References

Resources Reference
ChEMBL CHEMBL4297253
DrugBank DB15075
FDA SRS 1S83F4T2WE
CONTENTS