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Corycavidine

PubChem CID: 12304035

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Compound Synonyms Corycavidine, (+)-Corycavidine, Corycavidine [MI], Corycavidine, (S)-, Corycavidine, (+)-, (+)-13-Methylallocryptopine, UNII-B6WZ134DB8, B6WZ134DB8, 521-93-7, (15R)-5,7,8,15-Tetrahydro-3,4-dimethoxy-6,15-dimethyl-(1,3)benzodioxolo(5,6-E)(2)benzazecin-14(6H)-one, Benzo(C)(1,3)benzodioxolo(5,6-g)azecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6,15-dimethyl-, (15S)-, (3S)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one, (3S)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo(12.7.0.04,9.016,20)henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one, NS00094104, Q27274443
Topological Polar Surface Area 57.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 557.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (3S)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
Prediction Hob 1.0
Xlogp 3.5
Molecular Formula C22H25NO5
Prediction Swissadme 1.0
Inchi Key YRAXYDGEEARNTF-ZDUSSCGKSA-N
Fcsp3 0.4090909090909091
Logs -4.291
Rotatable Bond Count 2.0
Logd 2.947
Compound Name Corycavidine
Prediction Hob Swissadme 1.0
Exact Mass 383.173
Formal Charge 0.0
Monoisotopic Mass 383.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 383.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -4.601195657142858
Inchi InChI=1S/C22H25NO5/c1-13-15-5-6-18(25-3)22(26-4)17(15)11-23(2)8-7-14-9-19-20(28-12-27-19)10-16(14)21(13)24/h5-6,9-10,13H,7-8,11-12H2,1-4H3/t13-/m0/s1
Smiles C[C@H]1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C(=C(C=C2)OC)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0