ROXOLONIUM METILSULFATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII M5RBG90E95

Structure

InChI Key SMSOHXZTTQRSQA-QAJMKSIDSA-N
Smiles CO[S]([O-])(=O)=O.CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)OCC6CCC[N+]6(C)C
InChI
InChI=1S/C37H60NO4/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)40)27(39)21-25-26-22-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)42-23-24-11-10-20-38(24,8)9/h21,24,26,28-30,40H,10-20,22-23H2,1-9H3/q+1/t24?,26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H60N1O4
Molecular Weight 582.45
AlogP 7.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 63.6
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 53862-80-9
NORMAN SUSDAT
FDA SRS M5RBG90E95
CONTENTS