TULATHROMYCIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q839I13422
EPA CompTox DTXSID60274184

Structure

InChI Key GUARTUJKFNAVIK-QPTWMBCESA-N
Smiles CCCNCC1(C(OC(CC1(C)OC)OC2C(C(C(CC(CNC(C(C(C(OC(=O)C2C)CC)(C)O)O)C)C)(C)O)OC3C(C(CC(O3)C)N(C)C)O)C)C)O
InChI
InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)55-33-25(5)35(56-37-32(45)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)34(46)40(11,49)30(16-2)54-36(47)26(33)6/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H79N3O12
Molecular Weight 805.57
AlogP 1.93
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 11.0
Polar Surface Area 200.9
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 217500-96-4
NORMAN SUSDAT
FDA SRS Q839I13422
PubChem 9832301
ChemSpider 8008030.0
CONTENTS