Structure

InChI Key VZPXFHVJUUSVLH-VNJAQMQMSA-N
Smiles CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1
InChI
InChI=1S/C22H29NO2.C10H8O3S/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13)/t18-,22+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H37NO5S
Molecular Weight 547.72
AlogP 4.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 29.54
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL1593906
FDA SRS W7DQT6KY5S
PubChem 16051927
SureChEMBL SCHEMBL11674106