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

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

Structure

InChI Key ZXFBSSJLDLIVJT-CRTJXXCRSA-N
Smiles CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3CC(C)(C)[C@H](O)[C@@H](C)O3)[C@@H]([C@H]2O)N(C)C.OC(C(O)C(O)=O)C(O)=O
InChI
InChI=1S/C36H61NO12/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3/t20-,21-,22-,23-,24+,25+,26-,28-,29-,30-,31-,32+,33+,34-,35+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H61N1O12
Molecular Weight 699.42
AlogP 2.12
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 173.68
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 37280-56-1
NORMAN SUSDAT
CONTENTS