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 |
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