(1S,2S,10R,11R)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
PubChem CID: 11035395
Connections displayed (default: 10).
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| Topological Polar Surface Area | 30.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,10R,11R)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H26N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSYCDVWYEVUDKQ-ZDNVTZCJSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.56 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.61 |
| Compound Name | (1S,2S,10R,11R)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.216 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.799302061538461 |
| Inchi | InChI=1S/C22H26N4/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/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21+,22- |
| Smiles | CN1CC[C@@]23[C@H]4NC5=CC=CC=C5[C@]2([C@@H]1NC6=CC=CC=C36)CCN4C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Calycanthus Floridus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients