DIPOTASSIUM PENTACALCIUM TETRAHYDROGEN BIS[N,N'-[(3',6'-DIHYDROXY-3-OXOSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-4',5'-DIYL)BIS(METHYLENE)]BIS[N-(CARBOXYLATOMETHYL)AMINOACETATE]]

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

Structure

InChI Key KPUIOAAOQUWUNH-UHFFFAOYSA-N
Smiles [K].[K].[Ca].[Ca].[Ca].[Ca].[Ca].OC(=O)CN(CC(O)=O)Cc1c(O)ccc2c1Oc3c(CN(CC(O)=O)CC(O)=O)c(O)ccc3C24OC(=O)c5ccccc45.OC(=O)CN(CC(O)=O)Cc6c(O)ccc7c6Oc8c(CN(CC(O)=O)CC(O)=O)c(O)ccc8C79OC(=O)c%10ccccc9%10
InChI
InChI=1S/C30H26N2O13/c33-21-7-5-19-27(16(21)9-31(11-23(35)36)12-24(37)38)44-28-17(10-32(13-25(39)40)14-26(41)42)22(34)8-6-20(28)30(19)18-4-2-1-3-15(18)29(43)45-30/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26N2O13
Molecular Weight 622.14
AlogP 1.61
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 231.67
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 36352-49-5
NORMAN SUSDAT
CONTENTS