4-HYDROXY-3-(HYDROXYMETHYL)-9,10-DIOXO-9,10-DIHYDROANTHRACEN-2-YL 6-O-PENTOPYRANOSYLHEXOPYRANOSIDE

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID40952155

Structure

InChI Key NVKNRXOMCYTFJF-WFLOGZPDSA-N
Smiles C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O
InChI
InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28O14
Molecular Weight 564.15
AlogP -2.7
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 232.9
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 29706-59-0
NORMAN SUSDAT
PubChem 160180
ChemSpider 140792.0
CONTENTS