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(1aS,1bR,3aR,5R,7aR,9aR)-5-ethenyl-1b-hydroxy-1a,5,7a-trimethyl-1,2,3,3a,4,6,7,9a-octahydrocyclopropa[a]phenanthren-9-one

PubChem CID: 90670330

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Compound Synonyms CHEMBL3234206
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 605.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1aS,1bR,3aR,5R,7aR,9aR)-5-ethenyl-1b-hydroxy-1a,5,7a-trimethyl-1,2,3,3a,4,6,7,9a-octahydrocyclopropa[a]phenanthren-9-one
Prediction Hob 1.0
Xlogp 3.8
Molecular Formula C20H28O2
Prediction Swissadme 1.0
Inchi Key XNYPADCVPUHEKE-RCUJSYDTSA-N
Fcsp3 0.75
Logs -5.024
Rotatable Bond Count 1.0
Logd 2.916
Compound Name (1aS,1bR,3aR,5R,7aR,9aR)-5-ethenyl-1b-hydroxy-1a,5,7a-trimethyl-1,2,3,3a,4,6,7,9a-octahydrocyclopropa[a]phenanthren-9-one
Prediction Hob Swissadme 1.0
Exact Mass 300.209
Formal Charge 0.0
Monoisotopic Mass 300.209
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 300.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -4.0307404
Inchi InChI=1S/C20H28O2/c1-5-17(2)8-9-18(3)13(11-17)6-7-20(22)16(18)10-15(21)14-12-19(14,20)4/h5,10,13-14,22H,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@@]3(C2=CC(=O)[C@H]4[C@@]3(C4)C)O)C)C=C
Nring 4.0
Defined Bond Stereocenter Count 0.0