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(4aS,10aS)-6-hydroxy-5-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

PubChem CID: 56683169

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Compound Synonyms CHEMBL1813346
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 497.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id n.a.
Iupac Name (4aS,10aS)-6-hydroxy-5-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Prediction Hob 1.0
Xlogp 5.6
Molecular Formula C21H30O3
Prediction Swissadme 0.0
Inchi Key HOQDFKUSWWBYGK-KKSFZXQISA-N
Fcsp3 0.6666666666666666
Logs -5.138
Rotatable Bond Count 2.0
Logd 4.206
Compound Name (4aS,10aS)-6-hydroxy-5-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Prediction Hob Swissadme 0.0
Exact Mass 330.219
Formal Charge 0.0
Monoisotopic Mass 330.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 330.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -5.4636016
Inchi InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)19(24-6)18(13)23/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1
Smiles CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)OC)O
Nring 3.0
Defined Bond Stereocenter Count 0.0