2-AMINO-5-(3,7,11,15,19,23,27,31,35,39-DECAMETHYL-2,6,10,14,18,22,26,30,34,38-TETRACONTANEDECAENYL)-3-METHOXY-6-METHYL-P-BENZOQUINONE

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

Structure

InChI Key IGUUAISMKPNYGM-NWPLDRELSA-N
Smiles COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)CCC=C(C)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)C1=O)C
InChI
InChI=1S/C58H89NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h23,25,27,29,31,33,35,37,39,41,58-59H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+,59-55?

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H89N1O3
Molecular Weight 847.68
AlogP 17.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 30.0
Polar Surface Area 67.22
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 5591-74-2
NORMAN SUSDAT
CONTENTS