9-methoxy-5-[[4-[2-methoxy-5-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID: 5316527
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 9-methoxy-5-[[4-[2-methoxy-5-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C40H46N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUOHHDAPZZRIHO-JYUUXGOASA-N |
| Fcsp3 | 0.4 |
| Logs | -3.632 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.076 |
| Compound Name | 9-methoxy-5-[[4-[2-methoxy-5-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.0118468 |
| Inchi | InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3/t31?,32-/m0/s1 |
| Smiles | CN1CCC2=C(C(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Longistylum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients