Berbamuninium(2+)
PubChem CID: 46931116
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| Compound Synonyms | berbamuninium(2+), berbamuninium, berbamunine cation, berbamunine(2+), berbamuninium cation, CHEBI:57894, Q27125041, (1S)-1,2,3,4-tetrahydro-1-[ [4-[2-hydroxy-5-[ [ (1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl ]methyl ]phenoxy ]phenyl ]methyl ]-6-methoxy-2-methyl-7-isoquinolinol, (1S)-7-hydroxy-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium |
|---|---|
| Topological Polar Surface Area | 97.3 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C36H42N2O6+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDABVSXGAMFQQH-XZWHSSHBSA-P |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Berbamuninium(2+) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.304 |
| Formal Charge | 2.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 598.304 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.2393243636363644 |
| Inchi | InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 |
| Smiles | C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CC[NH+]5C)OC)O)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients