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(1S,2R,4bR,7R,8aR,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one

PubChem CID: 90670332

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Compound Synonyms CHEMBL3234209
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 565.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1S,2R,4bR,7R,8aR,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one
Prediction Hob 1.0
Xlogp 4.4
Molecular Formula C20H30O3
Prediction Swissadme 1.0
Inchi Key MTAGALXGQXZRRV-JSTLVUAASA-N
Fcsp3 0.75
Logs -4.678
Rotatable Bond Count 2.0
Logd 3.559
Compound Name (1S,2R,4bR,7R,8aR,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one
Prediction Hob Swissadme 1.0
Exact Mass 318.219
Formal Charge 0.0
Monoisotopic Mass 318.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 318.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -4.454433400000001
Inchi InChI=1S/C20H30O3/c1-5-18(2)8-9-19(3)13(11-18)6-7-14-15(19)10-16(22)17(23)20(14,4)12-21/h5,10,13-14,17,21,23H,1,6-9,11-12H2,2-4H3/t13-,14-,17+,18-,19-,20-/m1/s1
Smiles C[C@]1(CC[C@@]2([C@@H](C1)CC[C@@H]3C2=CC(=O)[C@@H]([C@]3(C)CO)O)C)C=C
Nring 3.0
Defined Bond Stereocenter Count 0.0