(21,22-Dihydroxy-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: 5319142
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (21,22-dihydroxy-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 | 3.9 |
| Molecular Formula | C29H37NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHZITYJHCYPBFZ-UHFFFAOYSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -3.358 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.152 |
| Compound Name | (21,22-Dihydroxy-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 | 495.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 495.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.377685866666669 |
| Inchi | InChI=1S/C29H37NO6/c1-17(31)36-21-10-7-18-8-11-27(34-2)22(13-18)23-14-19(9-12-28(23)35-3)25-16-26(32)29(33)24-6-4-5-20(15-21)30(24)25/h8-9,11-14,20-21,24-26,29,32-33H,4-7,10,15-16H2,1-3H3 |
| Smiles | CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)C4CC(C(C5N4C(C1)CCC5)O)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