SEMDURAMICIN SODIUM

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 8B50X0IVEC

Structure

InChI Key WINSLRIENGBHSH-PPSAEKPDSA-N
Smiles C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)C6[C@@H]([C@H](C([C@](O6)(CC(=O)[O-])O)C)O)OC)C)O)C)C)O[C@H]7CC[C@@H]([C@H](O7)C)OC)(C)O)C.[Na+]
InChI
InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26?,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38?,39+,40+,41-,42-,43-,44+,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H76O16
Molecular Weight 872.51
AlogP 4.04
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 210.52
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 119068-77-8
NORMAN SUSDAT
FDA SRS 8B50X0IVEC
CONTENTS