R,R-Pampulhamine
PubChem CID: 184189
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| Compound Synonyms | 110300-71-5, R,R-Pampulhamine, DTXSID30911574, 1-[(3-{4-[(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-(4-(((1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (1R)- |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C36H40N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIFMEJGBSFZMJP-LOYHVIPDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.964 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.917 |
| Compound Name | R,R-Pampulhamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.072625163636365 |
| Inchi | InChI=1S/C36H40N2O6/c1-38-14-12-25-18-33(41-2)32(40)20-28(25)30(38)16-23-7-10-31(39)34(17-23)44-26-8-5-22(6-9-26)15-29-27-21-36(43-4)35(42-3)19-24(27)11-13-37-29/h5-10,17-21,29-30,37,39-40H,11-16H2,1-4H3/t29-,30-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C[C@@H]5C6=CC(=C(C=C6CCN5)OC)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Olgae (Plant) Rel Props:Source_db:cmaup_ingredients