4-hydroxy-3-[4-[[(5R)-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: 163023135
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| Topological Polar Surface Area | 97.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-hydroxy-3-[4-[[(5R)-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 | 5.0 |
| Molecular Formula | C35H32N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUUQNVFSQHFGSF-AREMUKBSSA-N |
| Fcsp3 | 0.2571428571428571 |
| Logs | -8.615 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.339 |
| Compound Name | 4-hydroxy-3-[4-[[(5R)-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 | 592.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.221 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.684653963636365 |
| Inchi | InChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3/t26-/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C(=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)O)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Zycium (Plant) Rel Props:Source_db:cmaup_ingredients