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(4aS,10aR)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene

PubChem CID: 44423638

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Compound Synonyms CHEMBL226234
Topological Polar Surface Area 9.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 435.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P11511
Iupac Name (4aS,10aR)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
Prediction Hob 0.0
Xlogp 6.8
Molecular Formula C21H30O
Prediction Swissadme 0.0
Inchi Key NCPDWQQTBMASKJ-TZIWHRDSSA-N
Fcsp3 0.6190476190476191
Logs -6.762
Rotatable Bond Count 2.0
Logd 5.305
Compound Name (4aS,10aR)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
Prediction Hob Swissadme 0.0
Exact Mass 298.23
Formal Charge 0.0
Monoisotopic Mass 298.23
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 298.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -6.0569321818181825
Inchi InChI=1S/C21H30O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h8-9,12-14,19H,7,10-11H2,1-6H3/t19-,21-/m1/s1
Smiles CC(C)C1=C(C=C2C(=C1)C=C[C@H]3[C@@]2(CCCC3(C)C)C)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0