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(inverted exclamation markA)-Emodin bianthrone

PubChem CID: 12096290

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Compound Synonyms ( inverted exclamation markA)-Emodin bianthrone, Trans-Emodin bianthrone, CHEMBL464711, HY-N12276, CS-0897191, 61281-20-7
Topological Polar Surface Area 156.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 865.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (10S)-1,3,8-trihydroxy-6-methyl-10-[(9S)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-10H-anthracen-9-one
Prediction Hob 0.0
Xlogp 5.8
Molecular Formula C30H22O8
Prediction Swissadme 0.0
Inchi Key UUXPVUHOWQPCSC-ZEQRLZLVSA-N
Fcsp3 0.1333333333333333
Logs -4.871
Rotatable Bond Count 1.0
Logd 2.988
Compound Name (inverted exclamation markA)-Emodin bianthrone
Prediction Hob Swissadme 0.0
Exact Mass 510.131
Formal Charge 0.0
Monoisotopic Mass 510.131
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 510.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -7.0415560210526325
Inchi InChI=1S/C30H22O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,23-24,31-36H,1-2H3/t23-,24-/m0/s1
Smiles CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0