(6S)-6-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline
PubChem CID: 145958808
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| Compound Synonyms | CHEMBL4164609 |
|---|---|
| Topological Polar Surface Area | 89.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S)-6-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C41H46N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVDTWLAWRQUSMJ-KYJUHHDHSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -4.793 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.863 |
| Compound Name | (6S)-6-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 710.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.036247261538463 |
| Inchi | InChI=1S/C41H46N2O9/c1-42-15-13-24-26(19-32(45-4)39-36(24)50-21-51-39)29(42)17-22-9-11-23(12-10-22)52-37-28-18-30-33-25(14-16-43(30)2)35(46-5)41(49-8)40(48-7)34(33)27(28)20-31(44-3)38(37)47-6/h9-12,19-20,29-30H,13-18,21H2,1-8H3/t29-,30-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C8C(=C7CCN6C)OCO8)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients