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(4aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one

PubChem CID: 11312990

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Compound Synonyms CHEMBL494660, SCHEMBL17403058
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 516.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (4aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
Prediction Hob 1.0
Xlogp 5.7
Molecular Formula C21H28O2
Prediction Swissadme 0.0
Inchi Key UOTMTFHWVAHDHO-OAQYLSRUSA-N
Fcsp3 0.5714285714285714
Logs -6.527
Rotatable Bond Count 2.0
Logd 4.752
Compound Name (4aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
Prediction Hob Swissadme 0.0
Exact Mass 312.209
Formal Charge 0.0
Monoisotopic Mass 312.209
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 312.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -5.46075207826087
Inchi InChI=1S/C21H28O2/c1-13(2)14-10-15-16(11-18(14)23-6)21(5)9-7-8-20(3,4)19(21)12-17(15)22/h10-13H,7-9H2,1-6H3/t21-/m1/s1
Smiles CC(C)C1=C(C=C2C(=C1)C(=O)C=C3[C@@]2(CCCC3(C)C)C)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0