(5S)-11-methoxy-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-20-one
PubChem CID: 162965154
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-11-methoxy-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-20-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C36H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZOXIWRDVOLECX-MHZLTWQESA-N |
| Fcsp3 | 0.3055555555555556 |
| Logs | -8.302 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.016 |
| Compound Name | (5S)-11-methoxy-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-20-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.257 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.459826763636365 |
| Inchi | InChI=1S/C36H36N2O6/c1-21-6-11-28(40-4)29(16-21)42-25-9-7-22(8-10-25)17-27-33-24(13-14-37(27)2)19-32(41-5)34-35(33)44-31-20-26-23(18-30(31)43-34)12-15-38(3)36(26)39/h6-11,16,18-20,27H,12-15,17H2,1-5H3/t27-/m0/s1 |
| Smiles | CC1=CC(=C(C=C1)OC)OC2=CC=C(C=C2)C[C@H]3C4=C5C(=C(C=C4CCN3C)OC)OC6=C(O5)C=C7C(=C6)CCN(C7=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients