6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
PubChem CID: 102076461
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| Compound Synonyms | CHEMBL4173243 |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C41H46N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCGKTYHBUICHCO-PMERELPUSA-N |
| Fcsp3 | 0.3658536585365853 |
| Logs | -6.671 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.125 |
| Compound Name | 6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 694.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.694269901960785 |
| Inchi | InChI=1S/C41H46N2O8/c1-42-16-14-24-19-32(44-3)33(45-4)21-27(24)30(42)18-23-10-12-25(13-11-23)51-38-29-20-31-35-26(15-17-43(31)2)37(47-6)41(50-9)40(49-8)36(35)28(29)22-34(46-5)39(38)48-7/h10-13,19-22,30H,14-18H2,1-9H3/t30-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C(=CC5=C6C7=C(C=C54)N(CCC7=C(C(=C6OC)OC)OC)C)OC)OC)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients