Complanadine E
PubChem CID: 53320497
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Complanadine E, (1R,9S,10R,16R)-16-methyl-4-((1R,2R,5S,7R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadecan-5-yl)-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5-triene, (1R,9S,10R,16R)-16-methyl-4-[(1R,2R,5S,7R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadecan-5-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene, CHEMBL1644378 |
|---|---|
| Topological Polar Surface Area | 49.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,9S,10R,16R)-16-methyl-4-[(1R,2R,5S,7R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadecan-5-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C32H48N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRZUNWKJFGYZDJ-RCMTYSEESA-N |
| Fcsp3 | 0.84375 |
| Logs | -2.679 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.35 |
| Compound Name | Complanadine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.388 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.388 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.008370133333335 |
| Inchi | InChI=1S/C32H48N4/c1-19-12-22-15-30-26(31(16-19)24(22)5-3-9-34-31)7-8-28(36-30)23-13-27-29(33-18-23)14-21-11-20(2)17-32(27)25(21)6-4-10-35-32/h13,18-22,24-26,28,30,34-36H,3-12,14-17H2,1-2H3/t19-,20-,21+,22+,24-,25-,26-,28+,30-,31-,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C[C@@H]3[C@@H](CC[C@H](N3)C4=CC5=C(C[C@@H]6C[C@H](C[C@@]57[C@@H]6CCCN7)C)N=C4)[C@@]8(C1)[C@@H]2CCCN8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients