4,5,14,15,16-pentamethoxy-10-methyl-6-[4-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
PubChem CID: 145974809
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| Compound Synonyms | CHEMBL4176607 |
|---|---|
| Topological Polar Surface Area | 89.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4,5,14,15,16-pentamethoxy-10-methyl-6-[4-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-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 | C42H48N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPALIYOTVLTOOJ-PMERELPUSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.981 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.314 |
| Compound Name | 4,5,14,15,16-pentamethoxy-10-methyl-6-[4-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-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 | 724.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.336 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 724.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.78129506792453 |
| Inchi | InChI=1S/C42H48N2O9/c1-43-17-15-25-27(21-32(45-3)39(49-7)36(25)47-5)30(43)19-23-11-13-24(14-12-23)53-38-29-20-31-34-26(16-18-44(31)2)37(48-6)42(52-10)41(51-9)35(34)28(29)22-33(46-4)40(38)50-8/h11-14,20-22,30H,15-19H2,1-10H3/t30-/m0/s1 |
| Smiles | CN1CCC2=C(C(=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)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients