CROBENETINE

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Synonyms
Status
Molecule Category Free-form
UNII Q72DWI2G4C

Structure

InChI Key VCCBCXVFGHTDQN-UODBTFMRSA-N
Smiles C[C@@H](CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
InChI
InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33NO2
Molecular Weight 379.54
AlogP 4.91
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 32.7
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 28.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3039733
FDA SRS Q72DWI2G4C
PubChem 9886143
ZINC ZINC000001483728
CONTENTS