(1S)-6-methoxy-8-[[(1S)-6-methoxy-8-[[(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID: 124708070
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S)-6-methoxy-8-[[(1S)-6-methoxy-8-[[(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C45H65N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFQDIEHIPKSXRL-IMKBVMFZSA-N |
| Fcsp3 | 0.6 |
| Logs | -6.727 |
| Rotatable Bond Count | 13.0 |
| Logd | 5.962 |
| Compound Name | (1S)-6-methoxy-8-[[(1S)-6-methoxy-8-[[(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 743.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 743.487 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 744.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.713252666666666 |
| Inchi | InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/t33-,34-,35-/m0/s1 |
| Smiles | CC(C)C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC3=C4[C@@H](N(CCC4=CC(=C3OC5=C6[C@@H](N(CCC6=CC(=C5O)OC)C)CC(C)C)OC)C)CC(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Geminiflorum (Plant) Rel Props:Source_db:cmaup_ingredients