(17,23-Dihydroxy-3-methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaen-9-yl) acetate
PubChem CID: 326456
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| Topological Polar Surface Area | 88.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (17,23-dihydroxy-3-methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaen-9-yl) acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C28H37NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMIBAIAOXOZBGB-UHFFFAOYSA-N |
| Fcsp3 | 0.5357142857142857 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (17,23-Dihydroxy-3-methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaen-9-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 467.267 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 467.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 467.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.807433670588236 |
| Inchi | InChI=1S/C28H37NO5/c1-18(30)34-24-11-7-20-9-13-28(33-2)26(15-20)25-14-19(8-12-27(25)32)6-10-23(31)16-21-4-3-5-22(17-24)29-21/h8-9,12-15,21-24,29,31-32H,3-7,10-11,16-17H2,1-2H3 |
| Smiles | CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CCC(CC4CCCC(C1)N4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients