(7S-CIS)-9-ACETYL-7-[(3-AMINO-2,3,6-TRIDEOXY-A-L-LYXO-HEXOPYRANOSYL)OXY]-7,8,9,10-TETRAHYDRO-6,9,11-TRIHYDROXYNAPHTHACENE-5,12-DIONE HYDROCHLORIDE

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

Structure

InChI Key JVHPTYWUBOQMBP-RVFAQHLVSA-N
Smiles Cl.C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C
InChI
InChI=1/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28ClNO9
Molecular Weight 533.15
AlogP 1.44
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 176.61
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 57852-57-0
NORMAN SUSDAT
CONTENTS