Costaricine
PubChem CID: 10325943
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| Compound Synonyms | COSTARICINE, CHEMBL501222 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C35H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLKOEMSGKYGCFE-FQLXRVMXSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -2.104 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.761 |
| Compound Name | Costaricine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 582.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.698944655813955 |
| Inchi | InChI=1S/C35H38N2O6/c1-40-32-9-6-22(15-29-27-20-31(39)34(42-3)18-24(27)11-13-37-29)16-35(32)43-25-7-4-21(5-8-25)14-28-26-19-30(38)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36-39H,10-15H2,1-3H3/t28-,29-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)OC4=CC=C(C=C4)C[C@@H]5C6=CC(=C(C=C6CCN5)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nectandra Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients