(6S)-4-methoxy-7-methyl-6-[[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]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline
PubChem CID: 145954956
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| Compound Synonyms | CHEMBL4165998 |
|---|---|
| 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 | 1.0 |
| Iupac Name | (6S)-4-methoxy-7-methyl-6-[[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]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C41H44N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYNBDZXSXBHRGF-LJAQVGFWSA-N |
| Fcsp3 | 0.3658536585365853 |
| Logs | -7.033 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.146 |
| Compound Name | (6S)-4-methoxy-7-methyl-6-[[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]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.305 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 708.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.738909600000001 |
| Inchi | InChI=1S/C41H44N2O9/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/h9-12,18-20,29H,13-17,21H2,1-8H3/t29-/m0/s1 |
| Smiles | CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C(=CC6=C7C8=C(C=C65)N(CCC8=C(C(=C7OC)OC)OC)C)OC)OC)OC)OCO3 |
| 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