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Coryternatine B

PubChem CID: 49862537

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Compound Synonyms CORYTERNATINE B, 2,3-dimethoxy-6-(((5S)-5,6,7,8-tetrahydro-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)methyl)benzoic acid, 2,3-dimethoxy-6-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid, CHEMBL1209535
Topological Polar Surface Area 86.3
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 531.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name 2,3-dimethoxy-6-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid
Prediction Hob 1.0
Xlogp 0.3
Molecular Formula C20H21NO6
Prediction Swissadme 1.0
Inchi Key KMFUNEOFNWQPNI-AWEZNQCLSA-N
Fcsp3 0.35
Logs -2.39
Rotatable Bond Count 5.0
Logd 1.729
Compound Name Coryternatine B
Prediction Hob Swissadme 1.0
Exact Mass 371.137
Formal Charge 0.0
Monoisotopic Mass 371.137
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 371.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -2.3431006888888892
Inchi InChI=1S/C20H21NO6/c1-24-15-4-3-12(18(20(22)23)19(15)25-2)7-14-13-9-17-16(26-10-27-17)8-11(13)5-6-21-14/h3-4,8-9,14,21H,5-7,10H2,1-2H3,(H,22,23)/t14-/m0/s1
Smiles COC1=C(C(=C(C=C1)C[C@H]2C3=CC4=C(C=C3CCN2)OCO4)C(=O)O)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0