Thalirabine
PubChem CID: 181902
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| Compound Synonyms | Thalirabine, 67624-63-9, DTXSID90986980, 5-Hydroxy-6,7-dimethoxy-1-[(4-methoxy-3-{4-[(9-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenoxy}phenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(5S)-9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]phenyl]methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C40H47N2O8+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQJYBIOINVHLKO-ACHIHNKUSA-O |
| Fcsp3 | 0.4 |
| Logs | -2.482 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.166 |
| Compound Name | Thalirabine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 683.333 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 683.333 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 683.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.895046000000001 |
| Inchi | InChI=1S/C40H46N2O8/c1-41-16-14-28-29(21-36-40(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)44-4)19-32-30-22-35(45-5)39(47-7)37(43)27(30)15-17-42(32,2)3/h8-13,20-22,31-32H,14-19,23H2,1-7H3/p+1/t31-,32-/m0/s1 |
| Smiles | CN1CCC2=C(C3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CC[N+]6(C)C)O)OC)OC)OC)OCO3)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients