TYLOSIN, [R-(R*,R*)]-2,3-DIHYDROXYBUTANEDIOATE (SALT)

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

Structure

InChI Key WBPYTXDJUQJLPQ-BMAQQXASSA-N
Smiles CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(=C/C1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)C.O[C@H]([C@@H](O)C(O)=O)C(O)=O
InChI
InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30?,32-,33-,35+,36-,37-,38-,39?,40-,41-,42-,43+,44+,45-,46-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H77N1O17
Molecular Weight 915.52
AlogP 1.83
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 238.67
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 1405-54-5
NORMAN SUSDAT
CONTENTS