(2R,4S)-2'-[3-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-5,10,11-trimethylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-2,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID: 162971887
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4S)-2'-[3-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-5,10,11-trimethylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-2,4'-cyclohexa-2,5-diene]-1'-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C38H42N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOHHWDAZOJLOGK-ZJSPHFAPSA-N |
| Fcsp3 | 0.3947368421052631 |
| Logs | -5.115 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.668 |
| Compound Name | (2R,4S)-2'-[3-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-5,10,11-trimethylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-2,4'-cyclohexa-2,5-diene]-1'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.737564072727273 |
| Inchi | InChI=1S/C38H42N2O4/c1-23-16-27-12-15-40(4)31-21-38(37(24(23)2)36(27)31)13-10-32(41)35(22-38)44-28-9-7-8-25(17-28)18-30-29-20-34(43-6)33(42-5)19-26(29)11-14-39(30)3/h7-10,13,16-17,19-20,22,30-31H,11-12,14-15,18,21H2,1-6H3/t30-,31-,38-/m0/s1 |
| Smiles | CC1=CC2=C3[C@H](C[C@@]4(C3=C1C)C=CC(=O)C(=C4)OC5=CC=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)N(CC2)C |
| 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 Radula Voluta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sideritis Ferrensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Zamia Spiralis (Plant) Rel Props:Source_db:cmaup_ingredients