(1S)-6,7-dimethoxy-2-methyl-1-[[4-[(4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-6-yl)oxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol
PubChem CID: 145950189
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| Compound Synonyms | CHEMBL4174311 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-6,7-dimethoxy-2-methyl-1-[[4-[(4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-6-yl)oxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C41H46N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOJCAQXNFYUVFA-LJAQVGFWSA-N |
| Fcsp3 | 0.3658536585365853 |
| Logs | -5.917 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.842 |
| Compound Name | (1S)-6,7-dimethoxy-2-methyl-1-[[4-[(4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-6-yl)oxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.559408800000002 |
| Inchi | InChI=1S/C41H46N2O9/c1-42-16-14-24-26(20-31(45-3)38(48-6)35(24)44)29(42)18-22-10-12-23(13-11-22)52-37-28-19-30-33-25(15-17-43(30)2)36(47-5)41(51-9)40(50-8)34(33)27(28)21-32(46-4)39(37)49-7/h10-13,19-21,29,44H,14-18H2,1-9H3/t29-/m0/s1 |
| Smiles | CN1CCC2=C(C(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C(=CC5=C6C7=C(C=C54)N(CCC7=C(C(=C6OC)OC)OC)C)OC)OC)OC)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients