(1S,10S)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11,13,15,17-octaene
PubChem CID: 102065512
Connections displayed (default: 10).
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| Topological Polar Surface Area | 31.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,10S)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11,13,15,17-octaene |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H22N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXTQEXWLEGUDPA-FGZHOGPDSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.933 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.535 |
| Compound Name | (1S,10S)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11,13,15,17-octaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.184 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.445003661538462 |
| Inchi | InChI=1S/C22H22N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10H,11-14H2,1-2H3/t21-,22-/m1/s1 |
| Smiles | CN1CC[C@]23C4=CC=CC=C4N=C1[C@]25CCN(C3=NC6=CC=CC=C56)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Krukovii (Plant) Rel Props:Source_db:cmaup_ingredients