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1,5,6-Trimethoxyphenanthrene-2,7-diol

PubChem CID: 11983285

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Compound Synonyms Confusarin, 108909-02-0, 1,5,6-trimethoxyphenanthrene-2,7-diol, 2,7-Phenanthrenediol, 1,5,6-trimethoxy-, CRH455ZW4X, UNII-CRH455ZW4X, 1,5,6-trimethoxy-2,7-phenanthrenediol, SCHEMBL5804536, CHEMBL3634642, DTXSID801031838, HY-N11998, DA-62454, 2,7-dihydroxy-3,4,8-trimethoxyphenanthrene, CS-0890425, F92964, Q18348703
Topological Polar Surface Area 68.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 376.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 1,5,6-trimethoxyphenanthrene-2,7-diol
Nih Violation False
Prediction Hob 1.0
Xlogp 3.6
Is Pains False
Molecular Formula C17H16O5
Prediction Swissadme 0.0
Inchi Key JHNVCKNCEVZGGC-UHFFFAOYSA-N
Fcsp3 0.1764705882352941
Rotatable Bond Count 3.0
Compound Name 1,5,6-Trimethoxyphenanthrene-2,7-diol
Prediction Hob Swissadme 0.0
Exact Mass 300.1
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 300.1
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 300.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.261731090909091
Inchi InChI=1S/C17H16O5/c1-20-15-11-5-4-9-8-13(19)16(21-2)17(22-3)14(9)10(11)6-7-12(15)18/h4-8,18-19H,1-3H3
Smiles COC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)OC)OC)O)O
Defined Bond Stereocenter Count 0.0