Structure

InChI Key ILVYCEVXHALBSC-OTBYEXOQSA-N
Smile COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2
InChI
InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H80N2O14+2
Molecular Weight 1029.28
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 133814-19-4
ChEBI 6958
ChEMBL CHEMBL1182833
DrugBank DB01226
DrugCentral 1822
EPA CompTox DTXSID6048333
FDA SRS 77D66S9Q93
Human Metabolome Database HMDB0015357
Guide to Pharmacology 7243
KEGG C07550
PharmGKB PA450528
PubChem 5281042
SureChEMBL SCHEMBL10014476
ZINC ZINC000150338702