A-[4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-2-NAPHTHACENECARBOXAMIDO]-4-(2-HYDROXYETHYL)-1-PIPERAZINEACETIC ACID

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

Structure

InChI Key HRWVXKVRSNICJQ-IVMLIKNRSA-N
Smiles C[C@@]1(c2cccc(c2C(=O)C3=C([C@@]4(C(CC31)[C@H](C(=C(C4=O)C(=O)NC(C(=O)O)N5CCN(CC5)CCO)O)N(C)C)O)O)O)O
InChI
InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,35-36,38-39,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)/t15?,16?,21-,26?,29+,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38N4O11
Molecular Weight 630.25
AlogP -0.72
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 235.13
Heavy Atoms 45.0

Cross References

Resources Reference
NORMAN SUSDAT
ChemSpider 16735668.0
CONTENTS