(22-Acetyloxy-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: 5319140
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| Topological Polar Surface Area | 74.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (22-acetyloxy-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C31H39NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEJLGHMYBHWNKG-UHFFFAOYSA-N |
| Fcsp3 | 0.5483870967741935 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (22-Acetyloxy-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 | 521.278 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 521.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 521.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.370639010526318 |
| Inchi | InChI=1S/C31H39NO6/c1-19(33)37-25-11-8-21-9-12-30(35-3)27(14-21)28-15-22(10-13-31(28)36-4)29-18-26(38-20(2)34)17-24-7-5-6-23(16-25)32(24)29/h9-10,12-15,23-26,29H,5-8,11,16-18H2,1-4H3 |
| Smiles | CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)C4CC(CC5N4C(C1)CCC5)OC(=O)C)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients