(6aR)-8-[4-[[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
PubChem CID: 49799720
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| Compound Synonyms | CHEMBL1171066 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR)-8-[4-[[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Is Pains | False |
| Molecular Formula | C38H42N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRRBUQLZAIRJQZ-URLMMPGGSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (6aR)-8-[4-[[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.299 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 638.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.461690540425534 |
| Inchi | InChI=1S/C38H42N2O7/c1-39-13-11-22-16-30(41)31(43-3)19-25(22)28(39)15-21-7-9-24(10-8-21)47-37-27-18-29-34-23(12-14-40(29)2)17-33(45-5)38(46-6)35(34)26(27)20-32(44-4)36(37)42/h7-10,16-17,19-20,28-29,41-42H,11-15,18H2,1-6H3/t28-,29+/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C43)OC)O)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)O)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients