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(3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid

PubChem CID: 44575334

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Compound Synonyms CHEMBL519783
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 529.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
Prediction Hob 1.0
Xlogp 4.4
Molecular Formula C20H32O3
Prediction Swissadme 1.0
Inchi Key POQLUTMXUBSNEN-BRGLROSXSA-N
Fcsp3 0.85
Logs -4.05
Rotatable Bond Count 2.0
Logd 3.1
Compound Name (3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
Prediction Hob Swissadme 1.0
Exact Mass 320.235
Formal Charge 0.0
Monoisotopic Mass 320.235
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 320.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -4.492132600000001
Inchi InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-,20-/m1/s1
Smiles C[C@]1(CC[C@@H]2[C@]3(CCC[C@@]([C@@H]3CC[C@]2(O1)C)(C)C(=O)O)C)C=C
Nring 3.0
Defined Bond Stereocenter Count 0.0