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(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,9-diol

PubChem CID: 14378752

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Compound Synonyms CHEMBL1094422
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 416.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,9-diol
Prediction Hob 1.0
Xlogp 5.6
Molecular Formula C20H30O2
Prediction Swissadme 0.0
Inchi Key XEJHUBFVQWSNJW-WSTZPKSXSA-N
Fcsp3 0.7
Logs -5.285
Rotatable Bond Count 1.0
Logd 4.291
Compound Name (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,9-diol
Prediction Hob Swissadme 0.0
Exact Mass 302.225
Formal Charge 0.0
Monoisotopic Mass 302.225
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 302.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -5.347557781818181
Inchi InChI=1S/C20H30O2/c1-12(2)14-9-13-10-17(22)18-19(3,4)7-6-8-20(18,5)15(13)11-16(14)21/h9,11-12,17-18,21-22H,6-8,10H2,1-5H3/t17-,18+,20-/m1/s1
Smiles CC(C)C1=C(C=C2C(=C1)C[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0