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Crotonosine

PubChem CID: 12304151

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Compound Synonyms Crotonosine, Spiro[2,5-cyclohexadiene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5'-hydroxy-6'-methoxy-, (R)-, (4R)-10-hydroxy-11-methoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one, (4R)-10-hydroxy-11-methoxyspiro(5-azatricyclo(6.3.1.04,12)dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene)-1'-one, Spiro(2,5-cyclohexadiene-1,7'(1'H)-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-5'-hydroxy-6'-methoxy-, (R)-
Topological Polar Surface Area 58.6
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 496.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (4R)-10-hydroxy-11-methoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
Prediction Hob 1.0
Xlogp 1.7
Molecular Formula C17H17NO3
Prediction Swissadme 1.0
Inchi Key BYJAWHGHAOZTGW-GFCCVEGCSA-N
Fcsp3 0.3529411764705882
Logs -1.546
Rotatable Bond Count 1.0
Logd 1.063
Compound Name Crotonosine
Prediction Hob Swissadme 1.0
Exact Mass 283.121
Formal Charge 0.0
Monoisotopic Mass 283.121
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 283.32
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -2.8445559714285715
Inchi InChI=1S/C17H17NO3/c1-21-16-13(20)8-10-4-7-18-12-9-17(15(16)14(10)12)5-2-11(19)3-6-17/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/t12-/m1/s1
Smiles COC1=C(C=C2CCN[C@H]3C2=C1C4(C3)C=CC(=O)C=C4)O
Nring 4.0
Defined Bond Stereocenter Count 0.0