(22-Hydroxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-14-yl) acetate
PubChem CID: 5319139
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (22-hydroxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-14-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C29H37NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHIFOVBJQMQYRQ-UHFFFAOYSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -3.541 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.353 |
| Compound Name | (22-Hydroxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-14-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 479.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8966396857142875 |
| Inchi | InChI=1S/C29H37NO5/c1-18(31)35-24-10-7-19-8-11-28(33-2)25(13-19)26-14-20(9-12-29(26)34-3)27-17-23(32)15-21-5-4-6-22(16-24)30(21)27/h8-9,11-14,21-24,27,32H,4-7,10,15-17H2,1-3H3 |
| Smiles | CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)C4CC(CC5N4C(C1)CCC5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients