TETRASODIUM 3-[(9,10-DIHYDROXY-1-ANTHRYL)AMINO]-10,15-DIHYDROXYANTHRA[2,1,9-MNA]NAPHTH[2,3-H]ACRIDIN-5(16H)-ONE TETRAKIS(SULPHATE)

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

Structure

InChI Key NMHDUDUZAVHUAN-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)Oc1c2ccccc2c(O[S]([O-])(=O)=O)c3c(Nc4ccc5c(c4)C(=O)c6ccc7c8ccc9c(O[S]([O-])(=O)=O)c%10ccccc%10c(O[S]([O-])(=O)=O)c9c8Nc%11ccc5c6c7%11)cccc13
InChI
InChI=1S/C45H26N2O17S4/c48-41-30-16-14-24-25-15-17-32-39(45(64-68(58,59)60)29-9-4-2-7-27(29)43(32)62-66(52,53)54)40(25)47-35-19-18-23(36(30)37(24)35)22-13-12-21(20-33(22)41)46-34-11-5-10-31-38(34)44(63-67(55,56)57)28-8-3-1-6-26(28)42(31)61-65(49,50)51/h1-20,46-47H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H26N2O17S4
Molecular Weight 994.01
AlogP 8.66
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 299.29
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 23594-58-3
NORMAN SUSDAT
CONTENTS