(1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene
PubChem CID: 102065513
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C21H20N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMHNNWWBGXSHHU-NHCUHLMSSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.186 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.284 |
| Compound Name | (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.169 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1511978 |
| Inchi | InChI=1S/C21H20N4/c1-25-13-11-20-14-6-2-5-9-17(14)24-19(25)21(20)10-12-22-18(20)23-16-8-4-3-7-15(16)21/h2-9H,10-13H2,1H3,(H,22,23)/t20-,21-/m1/s1 |
| Smiles | CN1CC[C@]23C4=CC=CC=C4N=C1[C@]25CCN=C3NC6=CC=CC=C56 |
| 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