4-methoxy-3-[4-[[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl]methyl]phenoxy]benzaldehyde
PubChem CID: 389057
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2009722, NCI60_030401 |
|---|---|
| Topological Polar Surface Area | 86.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-methoxy-3-[4-[[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl]methyl]phenoxy]benzaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C36H34N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYPTVLFIJCXNFC-MHZLTWQESA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.278 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.059 |
| Compound Name | 4-methoxy-3-[4-[[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl]methyl]phenoxy]benzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.237 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.904551666666669 |
| Inchi | InChI=1S/C36H34N2O7/c1-37-13-12-24-18-32(42-4)34-35(45-31-19-26-23(17-30(31)44-34)11-14-38(2)36(26)40)33(24)27(37)15-21-5-8-25(9-6-21)43-29-16-22(20-39)7-10-28(29)41-3/h5-10,16-20,27H,11-15H2,1-4H3/t27-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients