(2S,4R)-2'-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID: 162977103
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4R)-2'-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C38H42N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAFYZOROUCWFHK-QOLADOFQSA-N |
| Fcsp3 | 0.3947368421052631 |
| Logs | -3.581 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.307 |
| Compound Name | (2S,4R)-2'-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.293089617391306 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3/t28-,29+,38+/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1C[C@@]34C=CC(=O)C(=C4)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Broteri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Notholaena Schaffneri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sideritis Ferrensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zamia Spiralis (Plant) Rel Props:Source_db:cmaup_ingredients