SPIRAMYCIN, HEXANEDIOATE (1:1) (SALT)

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L9KNT101OK

Structure

InChI Key ACTOXUHEUCPTEW-RMUSUSJMSA-N
Smiles CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C.OC(=O)CCCCC(O)=O
InChI
InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34?,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H74N2O14
Molecular Weight 842.51
AlogP 2.33
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 195.38
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 68880-55-7
NORMAN SUSDAT
FDA SRS L9KNT101OK
CONTENTS