(1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
PubChem CID: 102402634
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C39H46N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOQVBICOHATKLX-ACHIHNKUSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -4.163 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.914 |
| Compound Name | (1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.331 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 654.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.745884800000001 |
| Inchi | InChI=1S/C39H46N2O7/c1-40-16-14-26-21-34(44-4)35(45-5)22-29(26)31(40)19-25-10-13-33(43-3)36(20-25)48-27-11-8-24(9-12-27)18-32-30-23-37(46-6)39(47-7)38(42)28(30)15-17-41(32)2/h8-13,20-23,31-32,42H,14-19H2,1-7H3/t31-,32-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)C[C@H]5C6=CC(=C(C(=C6CCN5C)O)OC)OC)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients