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Protostephanine

PubChem CID: 632119

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Compound Synonyms Protostephanine, Protostephanine [MI], 549-28-0, UNII-8HEL0402TN, 8HEL0402TN, 6,7,8,9-Tetrahydro-2,3,10,12-tetramethoxy-7-methyl-5H-dibenz(d,f)azonine, 5H-Dibenz(d,f)azonine, 6,7,8,9-tetrahydro-2,3,10,12-tetramethoxy-7-methyl-, 4,5,14,16-tetramethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene, 4,5,14,16-tetramethoxy-10-methyl-10-azatricyclo(11.4.0.02,7)heptadeca-1(13),2,4,6,14,16-hexaene, SCHEMBL3130932, GMRPVRSCPJYUDP-UHFFFAOYSA-N, Q27270511, 2,3,10,12-Tetramethoxy-7-methyl-6,7,8,9-tetrahydro-5H-dibenzo[d,f]azonine #
Topological Polar Surface Area 40.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 434.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4,5,14,16-tetramethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene
Prediction Hob 1.0
Xlogp 3.8
Molecular Formula C21H27NO4
Prediction Swissadme 1.0
Inchi Key GMRPVRSCPJYUDP-UHFFFAOYSA-N
Fcsp3 0.4285714285714285
Logs -3.661
Rotatable Bond Count 4.0
Logd 3.278
Compound Name Protostephanine
Prediction Hob Swissadme 1.0
Exact Mass 357.194
Formal Charge 0.0
Monoisotopic Mass 357.194
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 357.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.515078061538462
Inchi InChI=1S/C21H27NO4/c1-22-8-6-14-10-20(25-4)21(26-5)13-17(14)18-11-15(23-2)12-19(24-3)16(18)7-9-22/h10-13H,6-9H2,1-5H3
Smiles CN1CCC2=CC(=C(C=C2C3=C(CC1)C(=CC(=C3)OC)OC)OC)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0