Complanadine A
PubChem CID: 11443064
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| Compound Synonyms | Complanadine A, (1R,9S,10R,16R)-16-methyl-4-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-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,9S,10R,16R)-16-methyl-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5-trien-5-yl)-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5-triene, CHEMBL1644379, 317802-77-0 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,9S,10R,16R)-16-methyl-4-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C32H42N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBERWKKQXZDPGS-AKGGLISVSA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.319 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.373 |
| Compound Name | Complanadine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.341 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.144605866666669 |
| Inchi | InChI=1S/C32H42N4/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/h7-8,13,18-22,24-25,34-35H,3-6,9-12,14-17H2,1-2H3/t19-,20-,21+,22+,24-,25-,31-,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC3=C(C=CC(=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 - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients