MEGALOMICIN A

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TJB59Q46Z0
EPA CompTox DTXSID801043411

Structure

InChI Key LRWRQTMTYVZKQW-WWDNQWNISA-N
Smiles CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O
InChI
InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H80N2O15
Molecular Weight 876.56
AlogP 1.58
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 226.61
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 28022-11-9
NORMAN SUSDAT
FDA SRS TJB59Q46Z0
PubChem 31864
ChemSpider 29548.0
CONTENTS