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9,12-di-O-methylsubamol

PubChem CID: 71461983

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Compound Synonyms 9,12-di-O-methylsubamol, CHEMBL2152481
Topological Polar Surface Area 47.9
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 422.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5,13-dimethoxy-8-(methoxymethyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaen-4-ol
Prediction Hob 1.0
Xlogp 3.1
Molecular Formula C19H20O4
Prediction Swissadme 1.0
Inchi Key DTTBDPHYRUIKAU-UHFFFAOYSA-N
Fcsp3 0.2631578947368421
Logs -5.204
Rotatable Bond Count 4.0
Logd 3.597
Compound Name 9,12-di-O-methylsubamol
Prediction Hob Swissadme 1.0
Exact Mass 312.136
Formal Charge 0.0
Monoisotopic Mass 312.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 312.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.87064995652174
Inchi InChI=1S/C19H20O4/c1-21-11-13-5-4-12-8-14(22-2)6-7-15(12)17-9-18(20)19(23-3)10-16(13)17/h5-10,20H,4,11H2,1-3H3
Smiles COCC1=CCC2=C(C=CC(=C2)OC)C3=CC(=C(C=C13)OC)O
Nring 3.0
Defined Bond Stereocenter Count 0.0